FMODB

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

Last updated: 2025-10-06

All entries: 70436

Number of unique PDB entries: 28101

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FMODB ID: 2M2LR

Calculation Name: 1Q1G-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 3,4-dihydroxy-2-[(methylsulfanyl)methyl]-5-(4-oxo-4,5-dihydro-3h-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidinium | isopropyl alcohol

Ligand 3-letter code: MTI | IPA

Ligand of Interest (LOI):

PDB ID: 1Q1G

Chain ID: A

ChEMBL ID:

UniProt ID: Q8I3X4

Base Structure: X-ray

Registration Date: 2025-10-05

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 243
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922
Total energy (hartree)
FMO2-HF: Electronic energy -3076342.748602
FMO2-HF: Nuclear repulsion 2980812.079727
FMO2-HF: Total energy -95530.668876
FMO2-MP2: Total energy -95801.266896


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:3:ASN)


Summations of interaction energy for fragment #1(A:3:ASN)
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.
-17.474-14.994-0.019-0.908-1.553-0.003
Interaction energy analysis for fragmet #1(A:3:ASN)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 1 / q_Mulliken : 0.845 / q_NPA : 0.907
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].
3A5LEU0-0.0070.0173.8300.9592.647-0.021-0.710-0.956-0.002
9A11SER0-0.022-0.0273.596-4.294-4.1470.003-0.084-0.0670.000
10A12LYS10.9660.9814.21246.22546.481-0.001-0.019-0.2360.000
11A13GLU-1-0.924-0.9714.158-49.203-48.8140.000-0.095-0.294-0.001
4A6ARG10.9490.9756.58026.58326.5830.0000.0000.0000.000
5A7HIS0-0.020-0.0248.7180.7760.7760.0000.0000.0000.000
6A8LEU00.0780.04110.4280.8010.8010.0000.0000.0000.000
7A9LYS10.7960.8987.97330.25330.2530.0000.0000.0000.000
8A10ILE00.0960.0667.827-2.373-2.3730.0000.0000.0000.000
12A14GLN00.0100.0147.0721.3991.3990.0000.0000.0000.000
13A15ILE0-0.041-0.0048.6842.6332.6330.0000.0000.0000.000
14A16THR00.0020.00311.2480.1380.1380.0000.0000.0000.000
15A17PRO00.0180.01514.657-0.077-0.0770.0000.0000.0000.000
16A18VAL00.0430.01916.8280.5450.5450.0000.0000.0000.000
17A19VAL0-0.0100.00315.422-0.786-0.7860.0000.0000.0000.000
18A20LEU00.0300.01818.7460.7610.7610.0000.0000.0000.000
19A21VAL0-0.037-0.02218.749-0.739-0.7390.0000.0000.0000.000
20A22VAL00.0230.01221.4510.8190.8190.0000.0000.0000.000
21A23GLY00.0540.03122.911-0.503-0.5030.0000.0000.0000.000
22A24ASP-1-0.839-0.92723.934-12.317-12.3170.0000.0000.0000.000
23A25PRO00.0470.01421.381-0.163-0.1630.0000.0000.0000.000
24A26GLY00.0150.00822.917-0.331-0.3310.0000.0000.0000.000
25A27ARG10.8930.93525.60311.18611.1860.0000.0000.0000.000
26A28VAL00.0690.02319.9250.3030.3030.0000.0000.0000.000
27A29ASP-1-0.806-0.89222.718-14.257-14.2570.0000.0000.0000.000
28A30LYS10.8720.93524.75911.29511.2950.0000.0000.0000.000
29A31ILE00.0240.02224.7930.3930.3930.0000.0000.0000.000
30A32LYS10.8260.89821.09515.02615.0260.0000.0000.0000.000
31A33VAL0-0.052-0.02424.6030.0300.0300.0000.0000.0000.000
32A34VAL0-0.046-0.01327.8940.4570.4570.0000.0000.0000.000
33A35CYS0-0.110-0.03524.9930.0570.0570.0000.0000.0000.000
34A36ASP-1-0.836-0.92226.339-11.235-11.2350.0000.0000.0000.000
35A37SER0-0.049-0.04322.9310.3090.3090.0000.0000.0000.000
36A38TYR00.007-0.01020.606-0.175-0.1750.0000.0000.0000.000
37A39VAL0-0.010-0.00215.3980.1470.1470.0000.0000.0000.000
38A40ASP-1-0.824-0.89216.823-16.872-16.8720.0000.0000.0000.000
39A41LEU0-0.066-0.02511.647-1.003-1.0030.0000.0000.0000.000
40A42ALA00.008-0.00411.084-1.849-1.8490.0000.0000.0000.000
41A43TYR0-0.017-0.01813.1641.7951.7950.0000.0000.0000.000
42A44ASN0-0.059-0.03813.0660.2760.2760.0000.0000.0000.000
43A45ARG10.9250.97815.26517.50617.5060.0000.0000.0000.000
44A46GLU-1-0.844-0.92718.409-15.163-15.1630.0000.0000.0000.000
45A47TYR0-0.067-0.02215.4080.0140.0140.0000.0000.0000.000
46A48LYS10.8080.89216.11213.97313.9730.0000.0000.0000.000
47A49SER0-0.007-0.00413.0080.9090.9090.0000.0000.0000.000
48A50VAL00.0250.00815.540-0.540-0.5400.0000.0000.0000.000
49A51GLU-1-0.764-0.85314.788-20.119-20.1190.0000.0000.0000.000
50A52CYS0-0.028-0.01717.0170.8400.8400.0000.0000.0000.000
51A53HIS0-0.008-0.00218.4050.2910.2910.0000.0000.0000.000
52A54TYR00.0420.00422.7990.6730.6730.0000.0000.0000.000
53A55LYS10.9160.96226.05410.10010.1000.0000.0000.0000.000
54A56GLY00.0080.01225.6850.1270.1270.0000.0000.0000.000
55A57GLN0-0.036-0.00523.275-0.908-0.9080.0000.0000.0000.000
56A58LYS10.8370.90415.11119.59419.5940.0000.0000.0000.000
57A59PHE00.005-0.01018.086-0.119-0.1190.0000.0000.0000.000
58A60LEU0-0.0140.01112.5100.2060.2060.0000.0000.0000.000
59A61CYS0-0.030-0.00117.2041.0851.0850.0000.0000.0000.000
60A62VAL00.008-0.00615.348-0.776-0.7760.0000.0000.0000.000
61A63SER0-0.037-0.02218.4320.6240.6240.0000.0000.0000.000
62A64HIS0-0.021-0.03618.533-0.753-0.7530.0000.0000.0000.000
63A65GLY00.0170.01620.349-0.019-0.0190.0000.0000.0000.000
64A66VAL0-0.014-0.00922.7970.2090.2090.0000.0000.0000.000
65A67GLY00.0340.02125.664-0.063-0.0630.0000.0000.0000.000
66A68SER0-0.006-0.04824.593-0.752-0.7520.0000.0000.0000.000
67A69ALA0-0.005-0.01722.851-0.594-0.5940.0000.0000.0000.000
68A70GLY00.0390.02920.823-0.703-0.7030.0000.0000.0000.000
69A71CYS00.0040.03719.568-0.812-0.8120.0000.0000.0000.000
70A72ALA00.0380.01219.241-0.767-0.7670.0000.0000.0000.000
71A73VAL0-0.034-0.00314.600-0.929-0.9290.0000.0000.0000.000
72A74CYS0-0.0240.00614.756-1.303-1.3030.0000.0000.0000.000
73A75PHE00.0500.00514.875-1.022-1.0220.0000.0000.0000.000
74A76GLU-1-0.721-0.83114.813-17.992-17.9920.0000.0000.0000.000
75A77GLU-1-0.834-0.91310.519-29.005-29.0050.0000.0000.0000.000
76A78LEU00.0500.01610.492-2.249-2.2490.0000.0000.0000.000
77A79CYS0-0.052-0.02812.452-0.239-0.2390.0000.0000.0000.000
78A80GLN0-0.103-0.06111.170-0.395-0.3950.0000.0000.0000.000
79A81ASN0-0.111-0.0656.724-4.775-4.7750.0000.0000.0000.000
80A82GLY00.0630.0219.076-1.748-1.7480.0000.0000.0000.000
81A83ALA0-0.0010.01811.6631.3811.3810.0000.0000.0000.000
82A84LYS10.8710.93314.87019.02919.0290.0000.0000.0000.000
83A85VAL00.0020.00418.2960.9040.9040.0000.0000.0000.000
84A86ILE0-0.011-0.00316.637-0.764-0.7640.0000.0000.0000.000
85A87ILE00.0110.00520.6510.6450.6450.0000.0000.0000.000
86A88ARG10.7990.88823.26711.25011.2500.0000.0000.0000.000
87A89ALA00.0250.01225.1650.5080.5080.0000.0000.0000.000
88A90GLY0-0.024-0.02227.001-0.413-0.4130.0000.0000.0000.000
89A91SER0-0.044-0.01729.5190.1130.1130.0000.0000.0000.000
90A92CYS0-0.069-0.02632.430-0.163-0.1630.0000.0000.0000.000
91A93GLY00.1020.06735.1180.1950.1950.0000.0000.0000.000
92A94SER0-0.003-0.03838.602-0.086-0.0860.0000.0000.0000.000
93A95LEU0-0.011-0.01339.3240.0870.0870.0000.0000.0000.000
94A96GLN0-0.016-0.00742.6970.3010.3010.0000.0000.0000.000
95A97PRO00.0460.02745.4740.0370.0370.0000.0000.0000.000
96A98ASP-1-0.900-0.94347.074-6.226-6.2260.0000.0000.0000.000
97A99LEU0-0.077-0.03846.4020.0820.0820.0000.0000.0000.000
98A100ILE0-0.0130.00641.281-0.035-0.0350.0000.0000.0000.000
99A101LYS10.8420.92044.1396.6386.6380.0000.0000.0000.000
100A102ARG10.8220.87141.7057.0467.0460.0000.0000.0000.000
101A103GLY0-0.035-0.02040.1780.1370.1370.0000.0000.0000.000
102A104ASP-1-0.822-0.89140.381-7.519-7.5190.0000.0000.0000.000
103A105ILE0-0.018-0.02035.253-0.257-0.2570.0000.0000.0000.000
104A106CYS0-0.034-0.00836.1810.2410.2410.0000.0000.0000.000
105A107ILE00.0080.00732.547-0.402-0.4020.0000.0000.0000.000
106A108CYS0-0.020-0.01832.1000.2370.2370.0000.0000.0000.000
107A109ASN0-0.016-0.01231.657-0.316-0.3160.0000.0000.0000.000
108A110ALA00.004-0.00732.015-0.173-0.1730.0000.0000.0000.000
109A111ALA0-0.002-0.00130.8450.0920.0920.0000.0000.0000.000
110A112VAL0-0.011-0.00132.942-0.032-0.0320.0000.0000.0000.000
111A113ARG10.8180.87129.8379.9829.9820.0000.0000.0000.000
112A114GLU-1-0.852-0.89832.170-8.327-8.3270.0000.0000.0000.000
113A115ASP-1-0.692-0.79427.150-11.234-11.2340.0000.0000.0000.000
114A116ARG10.9320.96128.47410.29110.2910.0000.0000.0000.000
115A117VAL0-0.011-0.01822.4290.0240.0240.0000.0000.0000.000
116A118SER00.004-0.03325.175-0.115-0.1150.0000.0000.0000.000
117A119HIS0-0.044-0.03126.5170.0010.0010.0000.0000.0000.000
118A120LEU0-0.111-0.04725.0130.2340.2340.0000.0000.0000.000
119A121LEU0-0.038-0.00720.820-0.320-0.3200.0000.0000.0000.000
120A122ILE0-0.027-0.01024.7040.0260.0260.0000.0000.0000.000
121A123HIS00.0700.03327.8890.1170.1170.0000.0000.0000.000
122A124GLY00.0420.02631.740-0.107-0.1070.0000.0000.0000.000
123A125ASP-1-0.926-0.95433.720-8.355-8.3550.0000.0000.0000.000
124A126PHE0-0.059-0.01927.8070.0480.0480.0000.0000.0000.000
125A127PRO00.0190.01831.787-0.104-0.1040.0000.0000.0000.000
126A128ALA0-0.0030.00729.083-0.371-0.3710.0000.0000.0000.000
127A129VAL0-0.010-0.02129.3320.3170.3170.0000.0000.0000.000
128A130GLY00.0180.01927.973-0.427-0.4270.0000.0000.0000.000
129A131ASP-1-0.814-0.91826.332-11.123-11.1230.0000.0000.0000.000
130A132PHE00.0320.00128.3670.0950.0950.0000.0000.0000.000
131A133ASP-1-0.835-0.89828.225-10.360-10.3600.0000.0000.0000.000
132A134VAL0-0.029-0.00425.4260.0260.0260.0000.0000.0000.000
133A135TYR00.0310.01828.5780.1200.1200.0000.0000.0000.000
134A136ASP-1-0.812-0.88331.971-8.737-8.7370.0000.0000.0000.000
135A137THR0-0.066-0.05729.6040.0430.0430.0000.0000.0000.000
136A138LEU00.0220.01728.6840.0700.0700.0000.0000.0000.000
137A139ASN00.004-0.00532.1450.3680.3680.0000.0000.0000.000
138A140LYS10.8190.89434.9978.9098.9090.0000.0000.0000.000
139A141CYS0-0.037-0.01032.3600.0660.0660.0000.0000.0000.000
140A142ALA00.0240.01134.8760.0950.0950.0000.0000.0000.000
141A143GLN0-0.019-0.01737.3460.0820.0820.0000.0000.0000.000
142A144GLU-1-0.834-0.89535.779-8.824-8.8240.0000.0000.0000.000
143A145LEU0-0.065-0.03134.6830.1180.1180.0000.0000.0000.000
144A146ASN0-0.068-0.02539.2480.2610.2610.0000.0000.0000.000
145A147VAL0-0.0090.00638.2190.1240.1240.0000.0000.0000.000
146A148PRO0-0.019-0.00340.730-0.065-0.0650.0000.0000.0000.000
147A149VAL0-0.012-0.01437.107-0.149-0.1490.0000.0000.0000.000
148A150PHE00.0160.01039.8260.1680.1680.0000.0000.0000.000
149A151ASN00.007-0.00937.169-0.471-0.4710.0000.0000.0000.000
150A152GLY00.0300.01337.2710.2620.2620.0000.0000.0000.000
151A153ILE00.0050.01335.910-0.280-0.2800.0000.0000.0000.000
152A154SER00.0250.00032.6440.2630.2630.0000.0000.0000.000
153A155VAL0-0.009-0.01034.925-0.016-0.0160.0000.0000.0000.000
154A156SER0-0.019-0.02729.854-0.128-0.1280.0000.0000.0000.000
155A157SER0-0.022-0.04432.001-0.058-0.0580.0000.0000.0000.000
156A158ASP-1-0.789-0.87729.284-11.022-11.0220.0000.0000.0000.000
157A159MET0-0.086-0.03231.8090.0420.0420.0000.0000.0000.000
158A160TYR00.0300.01533.6620.1790.1790.0000.0000.0000.000
159A161TYR00.0210.00035.6270.1410.1410.0000.0000.0000.000
160A162PRO00.0070.00538.475-0.045-0.0450.0000.0000.0000.000
161A163ASN00.0060.00040.9810.2550.2550.0000.0000.0000.000
162A164LYS10.9660.96943.2766.4846.4840.0000.0000.0000.000
163A165ILE0-0.029-0.01044.6020.1420.1420.0000.0000.0000.000
164A166ILE0-0.005-0.00542.2830.0950.0950.0000.0000.0000.000
165A167PRO00.0070.01844.392-0.072-0.0720.0000.0000.0000.000
166A168SER00.0330.00541.282-0.149-0.1490.0000.0000.0000.000
167A169ARG10.9830.99738.6868.0188.0180.0000.0000.0000.000
168A170LEU00.0150.01038.3910.0130.0130.0000.0000.0000.000
169A171GLU-1-0.811-0.91142.218-6.386-6.3860.0000.0000.0000.000
170A172ASP-1-0.897-0.94943.963-6.878-6.8780.0000.0000.0000.000
171A173TYR0-0.030-0.03938.989-0.025-0.0250.0000.0000.0000.000
172A174SER0-0.027-0.00642.5410.0260.0260.0000.0000.0000.000
173A175LYS10.8650.93144.6326.4616.4610.0000.0000.0000.000
174A176ALA0-0.054-0.01343.0940.0920.0920.0000.0000.0000.000
175A177ASN0-0.057-0.02843.771-0.005-0.0050.0000.0000.0000.000
176A178ALA0-0.0200.00039.141-0.146-0.1460.0000.0000.0000.000
177A179ALA00.0300.01038.9990.1640.1640.0000.0000.0000.000
178A180VAL0-0.019-0.01235.3150.0880.0880.0000.0000.0000.000
179A181VAL00.0150.01935.812-0.033-0.0330.0000.0000.0000.000
180A182GLU-1-0.671-0.82029.569-10.735-10.7350.0000.0000.0000.000
181A183MET0-0.0370.00429.5520.1240.1240.0000.0000.0000.000
182A184GLU-1-0.786-0.91524.891-11.937-11.9370.0000.0000.0000.000
183A185LEU0-0.036-0.01625.642-0.464-0.4640.0000.0000.0000.000
184A186ALA00.0590.01226.874-0.238-0.2380.0000.0000.0000.000
185A187THR0-0.033-0.03122.839-0.085-0.0850.0000.0000.0000.000
186A188LEU0-0.030-0.01121.016-0.455-0.4550.0000.0000.0000.000
187A189MET0-0.0310.01322.853-0.289-0.2890.0000.0000.0000.000
188A190VAL00.0040.01724.438-0.073-0.0730.0000.0000.0000.000
189A191ILE0-0.015-0.00818.463-0.207-0.2070.0000.0000.0000.000
190A192GLY00.0300.00720.329-0.503-0.5030.0000.0000.0000.000
191A193THR0-0.014-0.01621.353-0.115-0.1150.0000.0000.0000.000
192A194LEU0-0.041-0.02321.7330.0030.0030.0000.0000.0000.000
193A195ARG10.7770.87115.98616.94516.9450.0000.0000.0000.000
194A196LYS10.8920.95218.38812.79112.7910.0000.0000.0000.000
195A197VAL0-0.044-0.00816.776-0.208-0.2080.0000.0000.0000.000
196A198LYS10.8050.89120.08612.29012.2900.0000.0000.0000.000
197A199THR00.0280.00021.992-0.319-0.3190.0000.0000.0000.000
198A200GLY00.0450.02024.4360.5300.5300.0000.0000.0000.000
199A201GLY00.0090.00826.434-0.501-0.5010.0000.0000.0000.000
200A202ILE0-0.034-0.00828.8610.3880.3880.0000.0000.0000.000
201A203LEU00.013-0.01130.044-0.356-0.3560.0000.0000.0000.000
202A204ILE00.0050.00232.9230.2540.2540.0000.0000.0000.000
203A205VAL0-0.036-0.01535.634-0.167-0.1670.0000.0000.0000.000
204A206ASP-1-0.867-0.94535.862-8.837-8.8370.0000.0000.0000.000
205A207GLY00.0570.01838.8290.1640.1640.0000.0000.0000.000
206A208CYS0-0.071-0.00741.425-0.050-0.0500.0000.0000.0000.000
207A209PRO00.0280.02340.6390.0760.0760.0000.0000.0000.000
208A210PHE0-0.093-0.06542.6320.0760.0760.0000.0000.0000.000
209A211LYS10.9460.98945.6676.6606.6600.0000.0000.0000.000
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