FMODB

FMODB: The database of quantum mechanical data based on the FMO method

Last updated: 2025-09-03

All entries: 45600

Number of unique PDB entries: 8613

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FMODB ID: 9L7Z2

Calculation Name: 3HDL-A-Xray547

Preferred Name:

Target Type:

Ligand Name: protoporphyrin ix containing fe | 2-(n-morpholino)-ethanesulfonic acid | 2-acetamido-2-deoxy-beta-d-glucopyranose | alpha-d-mannopyranose | alpha-l-fucopyranose | beta-d-xylofuranose | sulfate ion | calcium ion | 1,2-ethanediol | hydrogen peroxide

Ligand 3-letter code: HEM | MES | NAG | MAN | FUC | XYZ | SO4 | CA | EDO | PEO

Ligand of Interest (LOI):

PDB ID: 3HDL

Chain ID: A

ChEMBL ID:

UniProt ID: D1MPT2

Base Structure: X-ray

Registration Date: 2025-09-02

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptAll
Protonation MOE:Protonate 3D
Complement MOE:Homology Modeling
Water No
Procedure Manual calculation
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 300
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922
Total energy (hartree)
FMO2-HF: Electronic energy -4084026.44441
FMO2-HF: Nuclear repulsion 3970266.761494
FMO2-HF: Total energy -113759.682916
FMO2-MP2: Total energy -114085.526088


3D Structure
Snapshot
 
Ligand structure

ligand structure
Ligand Interaction
ligand interaction
Ligand binding energy
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
N/AN/AN/AN/AN/AN/A


Interactive mode: IFIE and PIEDA for fragment #1(A:1:ASP)


Summations of interaction energy for fragment #1(A:1:ASP)
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
-3.261-0.9350.07-0.953-1.4440
Interaction energy analysis for fragmet #1(A:1:ASP)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : -0.097 / q_NPA : -0.050
Distance from base fragment(s) [Å]
Dist
Interaction energy by IFIE and PIEDA
[kcal/mol]
| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >
Fragment charge [e]
FCHARGE q_Mulliken
q_NPA q(I=>J)
Residue
Res #    RES   
Sort
Graph Options
X Axis Label
Y Axis Max Y Axis Min
Display   
frag_NumFragment number. ChainChain species. Res #Residue number. RES3-letter code of amino acid residue, ligand and solvent molecule. FCHARGEFormal charge [e]. q_MullikenFragment charge evaluated by Mulliken charge [e]. q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. DISTDistance from Ligand [Å]. TotalIFIE at MP2 level [kcal/mol]. ESElectro static interaction energy by PIEDA [kcal/mol]. EXExchange-repulsion energy by PIEDA [kcal/mol]. CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. DI(MP2)Dispersion energy by PIEDA [kcal/mol]. q(I=>J)Charge transfer value from I to J fragmens [e].
3A3GLN0-0.020-0.0153.1832.8954.8440.050-0.854-1.1460.000
281A284GLN0-0.082-0.0674.359-1.361-1.283-0.001-0.013-0.0650.000
286A289THR0-0.012-0.0223.309-3.445-3.1460.021-0.086-0.2330.000
4A4ILE00.0010.0066.1300.6850.6850.0000.0000.0000.000
5A5GLY00.0590.0379.670-0.029-0.0290.0000.0000.0000.000
6A6PHE0-0.0360.0056.845-0.110-0.1100.0000.0000.0000.000
7A7TYR0-0.013-0.03910.1910.1190.1190.0000.0000.0000.000
8A8ASN0-0.001-0.00713.4160.5650.5650.0000.0000.0000.000
9A9THR0-0.044-0.01714.7690.2100.2100.0000.0000.0000.000
10A10SER00.0020.00114.0080.2370.2370.0000.0000.0000.000
11A11CYS0-0.073-0.03816.6880.1670.1670.0000.0000.0000.000
12A12PRO00.0240.01618.021-0.017-0.0170.0000.0000.0000.000
13A13THR00.0200.01719.1650.0230.0230.0000.0000.0000.000
14A14ALA00.0610.03916.9710.1230.1230.0000.0000.0000.000
15A15GLU-1-0.826-0.91114.510-1.737-1.7370.0000.0000.0000.000
16A16SER0-0.082-0.04718.6570.1800.1800.0000.0000.0000.000
17A17LEU00.0230.01322.1080.1100.1100.0000.0000.0000.000
18A18VAL0-0.0100.00518.7010.0880.0880.0000.0000.0000.000
19A19GLN00.0110.01021.5190.1110.1110.0000.0000.0000.000
20A20GLN0-0.004-0.01023.0390.0890.0890.0000.0000.0000.000
21A21ALA00.0100.01724.9220.0710.0710.0000.0000.0000.000
22A22VAL0-0.006-0.01322.3920.0700.0700.0000.0000.0000.000
23A23ALA0-0.001-0.00325.7650.0710.0710.0000.0000.0000.000
24A24ALA0-0.004-0.00128.2150.0520.0520.0000.0000.0000.000
25A25ALA0-0.010-0.00428.3030.0410.0410.0000.0000.0000.000
26A26PHE0-0.024-0.02228.3240.0430.0430.0000.0000.0000.000
27A27ALA0-0.019-0.01230.3650.0370.0370.0000.0000.0000.000
28A28ASN0-0.045-0.00633.3980.0330.0330.0000.0000.0000.000
29A29ASN0-0.035-0.03233.0150.0430.0430.0000.0000.0000.000
30A30SER00.0920.05431.125-0.017-0.0170.0000.0000.0000.000
31A31GLY00.000-0.00929.9540.0040.0040.0000.0000.0000.000
32A32ILE0-0.034-0.02626.5290.0130.0130.0000.0000.0000.000
33A33ALA00.0560.03725.274-0.021-0.0210.0000.0000.0000.000
34A34PRO0-0.016-0.00824.438-0.003-0.0030.0000.0000.0000.000
35A35GLY0-0.042-0.01325.1420.0260.0260.0000.0000.0000.000
36A36LEU00.0390.00921.8310.0020.0020.0000.0000.0000.000
37A37ILE0-0.0070.00120.184-0.028-0.0280.0000.0000.0000.000
38A38ARG10.8340.91320.2330.0810.0810.0000.0000.0000.000
39A39MET0-0.026-0.00620.8300.0110.0110.0000.0000.0000.000
40A40HIS00.0330.00912.8410.0170.0170.0000.0000.0000.000
41A41PHE0-0.009-0.01616.6150.0270.0270.0000.0000.0000.000
42A42HIS0-0.052-0.05518.2520.1230.1230.0000.0000.0000.000
43A43ASP-1-0.804-0.90814.930-0.813-0.8130.0000.0000.0000.000
44A44CYS0-0.134-0.01610.514-0.116-0.1160.0000.0000.0000.000
45A45PHE00.010-0.00214.6180.3060.3060.0000.0000.0000.000
46A46VAL0-0.045-0.02917.3170.1410.1410.0000.0000.0000.000
47A47ARG10.8200.87715.4420.0780.0780.0000.0000.0000.000
48A48GLY00.0610.05411.826-0.019-0.0190.0000.0000.0000.000
49A50ASP-1-0.776-0.90810.985-1.498-1.4980.0000.0000.0000.000
50A51ALA00.0480.00613.119-0.085-0.0850.0000.0000.0000.000
51A52SER00.0050.00216.4960.0200.0200.0000.0000.0000.000
52A53VAL0-0.018-0.00218.6470.0470.0470.0000.0000.0000.000
53A54LEU0-0.051-0.03719.1620.0460.0460.0000.0000.0000.000
54A55LEU0-0.0300.00520.4490.0140.0140.0000.0000.0000.000
55A56ASP-1-0.828-0.90123.501-0.400-0.4000.0000.0000.0000.000
56A57SER0-0.067-0.06127.347-0.008-0.0080.0000.0000.0000.000
57A58THR0-0.020-0.01028.823-0.006-0.0060.0000.0000.0000.000
58A59ALA0-0.020-0.02131.4310.0250.0250.0000.0000.0000.000
59A60ASN0-0.014-0.00431.5330.0410.0410.0000.0000.0000.000
60A61ASN0-0.033-0.02425.8620.0240.0240.0000.0000.0000.000
61A62THR0-0.0020.01129.335-0.023-0.0230.0000.0000.0000.000
62A63ALA00.0630.03225.1750.0290.0290.0000.0000.0000.000
63A64GLU-1-0.822-0.92220.499-0.210-0.2100.0000.0000.0000.000
64A65LYS10.8510.93424.9510.5350.5350.0000.0000.0000.000
65A66ASP-1-0.816-0.88927.010-0.185-0.1850.0000.0000.0000.000
66A67ALA0-0.028-0.00427.0850.0310.0310.0000.0000.0000.000
67A68ILE0-0.054-0.03429.069-0.013-0.0130.0000.0000.0000.000
68A69PRO0-0.009-0.00626.784-0.008-0.0080.0000.0000.0000.000
69A70ASN0-0.007-0.01024.0990.0180.0180.0000.0000.0000.000
70A71ASN00.0010.02628.158-0.014-0.0140.0000.0000.0000.000
71A72PRO0-0.024-0.03231.3620.0290.0290.0000.0000.0000.000
72A73SER0-0.0180.00330.223-0.013-0.0130.0000.0000.0000.000
73A74LEU0-0.0110.01424.3930.0010.0010.0000.0000.0000.000
74A75ARG10.9290.96327.6040.1540.1540.0000.0000.0000.000
75A76GLY00.0760.01725.7490.0090.0090.0000.0000.0000.000
76A77PHE00.0380.01023.904-0.046-0.0460.0000.0000.0000.000
77A78GLU-1-0.881-0.92625.688-0.602-0.6020.0000.0000.0000.000
78A79VAL0-0.020-0.00124.981-0.029-0.0290.0000.0000.0000.000
79A80ILE00.0080.00319.966-0.055-0.0550.0000.0000.0000.000
80A81THR00.0080.00823.033-0.105-0.1050.0000.0000.0000.000
81A82ALA00.0160.00025.509-0.046-0.0460.0000.0000.0000.000
82A83ALA0-0.013-0.00922.148-0.031-0.0310.0000.0000.0000.000
83A84LYS10.8020.89118.5751.5541.5540.0000.0000.0000.000
84A85SER0-0.026-0.00522.688-0.054-0.0540.0000.0000.0000.000
85A86ALA00.007-0.00425.383-0.007-0.0070.0000.0000.0000.000
86A87VAL0-0.015-0.01419.188-0.033-0.0330.0000.0000.0000.000
87A88GLU-1-0.795-0.88720.499-1.604-1.6040.0000.0000.0000.000
88A89ALA0-0.033-0.01523.3960.0140.0140.0000.0000.0000.000
89A90ALA0-0.048-0.01323.5450.0410.0410.0000.0000.0000.000
90A92PRO00.0520.02520.715-0.115-0.1150.0000.0000.0000.000
91A93GLN0-0.036-0.02619.922-0.047-0.0470.0000.0000.0000.000
92A94THR0-0.080-0.02516.076-0.226-0.2260.0000.0000.0000.000
93A95VAL00.007-0.01214.922-0.397-0.3970.0000.0000.0000.000
94A96SER0-0.010-0.00211.6150.4810.4810.0000.0000.0000.000
95A97CYS0-0.022-0.03714.7630.1260.1260.0000.0000.0000.000
96A98ALA00.0230.01612.1450.1680.1680.0000.0000.0000.000
97A99ASP-1-0.729-0.83010.207-4.574-4.5740.0000.0000.0000.000
98A100ILE00.0030.00512.9610.2730.2730.0000.0000.0000.000
99A101LEU0-0.028-0.01215.9740.2030.2030.0000.0000.0000.000
100A102ALA00.0120.01012.4650.1930.1930.0000.0000.0000.000
101A103PHE0-0.044-0.02912.8100.1470.1470.0000.0000.0000.000
102A104ALA00.0800.03416.3080.1840.1840.0000.0000.0000.000
103A105ALA0-0.0140.00916.9670.1430.1430.0000.0000.0000.000
104A106ARG10.7440.86515.7961.2261.2260.0000.0000.0000.000
105A107ASP-1-0.818-0.92318.089-0.846-0.8460.0000.0000.0000.000
106A108SER0-0.048-0.03221.1560.0880.0880.0000.0000.0000.000
107A109ALA0-0.008-0.00520.1870.0650.0650.0000.0000.0000.000
108A110ASN0-0.009-0.01021.7030.1020.1020.0000.0000.0000.000
109A111LEU0-0.042-0.02023.4040.0400.0400.0000.0000.0000.000
110A112ALA00.0060.00425.7320.0300.0300.0000.0000.0000.000
111A113GLY00.0120.00626.1340.0400.0400.0000.0000.0000.000
112A114ASN0-0.071-0.01225.8020.0010.0010.0000.0000.0000.000
113A115ILE0-0.0240.00620.2420.0180.0180.0000.0000.0000.000
114A116THR0-0.018-0.00720.075-0.080-0.0800.0000.0000.0000.000
115A117TYR00.0440.00013.8250.1490.1490.0000.0000.0000.000
116A118GLN00.0180.00413.065-0.292-0.2920.0000.0000.0000.000
117A119VAL00.0480.01711.1050.2370.2370.0000.0000.0000.000
118A120PRO0-0.0090.0005.864-0.479-0.4790.0000.0000.0000.000
119A121SER0-0.015-0.0087.8610.5370.5370.0000.0000.0000.000
120A122GLY00.009-0.0116.731-2.449-2.4490.0000.0000.0000.000
121A123ARG10.7430.8457.0211.2711.2710.0000.0000.0000.000
122A124ARG10.8000.9108.4774.0344.0340.0000.0000.0000.000
123A125ASP-1-0.716-0.84810.901-1.677-1.6770.0000.0000.0000.000
124A126GLY00.0330.01114.310-0.056-0.0560.0000.0000.0000.000
125A127THR0-0.047-0.02915.7040.0510.0510.0000.0000.0000.000
126A128VAL0-0.015-0.00518.8110.1040.1040.0000.0000.0000.000
127A129SER00.0820.02719.598-0.001-0.0010.0000.0000.0000.000
128A130LEU0-0.0110.01722.1040.0120.0120.0000.0000.0000.000
129A131ALA00.0200.01224.7050.0470.0470.0000.0000.0000.000
130A132SER0-0.020-0.02526.6420.0230.0230.0000.0000.0000.000
131A133GLU-1-0.801-0.85921.0300.0200.0200.0000.0000.0000.000
132A134ALA00.0740.02823.1760.0610.0610.0000.0000.0000.000
133A135ASN0-0.025-0.03124.0710.0260.0260.0000.0000.0000.000
134A136ALA0-0.046-0.01325.1660.0230.0230.0000.0000.0000.000
135A137GLN0-0.0240.00119.9540.1360.1360.0000.0000.0000.000
136A138ILE0-0.0170.01421.4990.0560.0560.0000.0000.0000.000
137A139PRO0-0.019-0.00422.472-0.003-0.0030.0000.0000.0000.000
138A140SER00.0230.01625.437-0.062-0.0620.0000.0000.0000.000
139A141PRO00.0380.01229.2710.0300.0300.0000.0000.0000.000
140A142LEU0-0.032-0.03131.1150.0010.0010.0000.0000.0000.000
141A143PHE0-0.0260.00326.0860.0060.0060.0000.0000.0000.000
142A144ASN00.0560.01631.0640.0190.0190.0000.0000.0000.000
143A145ALA00.0540.02429.2450.0240.0240.0000.0000.0000.000
144A146THR0-0.001-0.01027.6700.0520.0520.0000.0000.0000.000
145A147GLN0-0.026-0.01126.8890.0380.0380.0000.0000.0000.000
146A148LEU00.0110.00825.3710.0330.0330.0000.0000.0000.000
147A149ILE0-0.003-0.00623.2110.0730.0730.0000.0000.0000.000
148A150ASN0-0.001-0.00821.9500.1570.1570.0000.0000.0000.000
149A151SER0-0.036-0.00721.4900.0630.0630.0000.0000.0000.000
150A152PHE00.0360.00218.9460.0340.0340.0000.0000.0000.000
151A153ALA00.0040.01417.4030.1660.1660.0000.0000.0000.000
152A154ASN0-0.075-0.04016.8060.1730.1730.0000.0000.0000.000
153A155LYS10.8630.94914.898-0.669-0.6690.0000.0000.0000.000
154A156THR0-0.043-0.02310.5490.3570.3570.0000.0000.0000.000
155A157LEU0-0.027-0.00513.6610.1660.1660.0000.0000.0000.000
156A158THR00.001-0.03615.987-0.195-0.1950.0000.0000.0000.000
157A159ALA00.0330.00218.662-0.109-0.1090.0000.0000.0000.000
158A160ASP-1-0.817-0.89321.2900.7490.7490.0000.0000.0000.000
159A161GLU-1-0.748-0.83114.9491.8141.8140.0000.0000.0000.000
160A162MET0-0.0190.02419.239-0.132-0.1320.0000.0000.0000.000
161A163VAL00.0320.01821.426-0.105-0.1050.0000.0000.0000.000
162A164THR0-0.040-0.01219.956-0.098-0.0980.0000.0000.0000.000
163A165LEU00.0280.00416.372-0.088-0.0880.0000.0000.0000.000
164A166SER0-0.021-0.01720.839-0.099-0.0990.0000.0000.0000.000
165A167GLY00.0090.01524.046-0.053-0.0530.0000.0000.0000.000
166A168ALA00.000-0.01422.478-0.051-0.0510.0000.0000.0000.000
167A169HIS10.7960.87124.543-0.240-0.2400.0000.0000.0000.000
168A170SER00.022-0.00127.7960.0040.0040.0000.0000.0000.000
169A171ILE0-0.0500.00625.221-0.029-0.0290.0000.0000.0000.000
170A172GLY0-0.001-0.00229.1650.0030.0030.0000.0000.0000.000
171A173VAL0-0.040-0.01831.0760.0190.0190.0000.0000.0000.000
172A174ALA00.0310.02231.719-0.002-0.0020.0000.0000.0000.000
173A175HIS00.0400.00033.704-0.016-0.0160.0000.0000.0000.000
174A176CYS0-0.014-0.00236.4680.0070.0070.0000.0000.0000.000
175A177SER0-0.026-0.03537.5750.0160.0160.0000.0000.0000.000
176A178SER0-0.073-0.02633.5280.0100.0100.0000.0000.0000.000
177A179PHE00.0490.01635.2860.0210.0210.0000.0000.0000.000
178A180THR00.0460.01937.9190.0080.0080.0000.0000.0000.000
179A181ASN00.006-0.00237.874-0.011-0.0110.0000.0000.0000.000
180A182ARG10.7670.86337.247-0.175-0.1750.0000.0000.0000.000
181A183LEU0-0.0360.00441.694-0.001-0.0010.0000.0000.0000.000
182A184TYR0-0.009-0.01844.679-0.005-0.0050.0000.0000.0000.000
183A185ASN0-0.028-0.01545.4040.0040.0040.0000.0000.0000.000
184A186PHE00.0560.04740.6920.0090.0090.0000.0000.0000.000
185A187ASN0-0.024-0.01045.087-0.016-0.0160.0000.0000.0000.000
186A188SER0-0.026-0.04446.9900.0060.0060.0000.0000.0000.000
187A189GLY00.0110.00749.262-0.007-0.0070.0000.0000.0000.000
188A190SER00.0090.00749.574-0.006-0.0060.0000.0000.0000.000
189A191GLY00.0350.02548.958-0.009-0.0090.0000.0000.0000.000
190A192ILE0-0.057-0.02445.342-0.003-0.0030.0000.0000.0000.000
191A193ASP-1-0.729-0.81039.9180.2100.2100.0000.0000.0000.000
192A194PRO0-0.032-0.01743.603-0.006-0.0060.0000.0000.0000.000
193A195THR0-0.051-0.05539.7900.0060.0060.0000.0000.0000.000
194A196LEU0-0.029-0.00439.8120.0060.0060.0000.0000.0000.000
195A197SER00.0440.03341.827-0.008-0.0080.0000.0000.0000.000
196A198PRO00.018-0.01144.288-0.011-0.0110.0000.0000.0000.000
197A199SER0-0.032-0.01246.796-0.010-0.0100.0000.0000.0000.000
198A200TYR00.0660.02838.036-0.016-0.0160.0000.0000.0000.000
199A201ALA00.0560.01344.489-0.009-0.0090.0000.0000.0000.000
200A202ALA0-0.0130.00045.359-0.007-0.0070.0000.0000.0000.000
201A203LEU00.0010.00045.661-0.008-0.0080.0000.0000.0000.000
202A204LEU00.0100.01440.600-0.010-0.0100.0000.0000.0000.000
203A205ARG10.7960.87544.375-0.089-0.0890.0000.0000.0000.000
204A206ASN0-0.039-0.02247.213-0.004-0.0040.0000.0000.0000.000
205A207THR0-0.0210.00443.234-0.011-0.0110.0000.0000.0000.000
206A209PRO00.0500.03444.8450.0100.0100.0000.0000.0000.000
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