FMODB

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

Last updated: 2025-04-23

All entries: 37539

Number of unique PDB entries: 7791

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FMODB ID: 4L6RN

Calculation Name: 2JJP- -Xray527

Preferred Name:

Target Type:

Ligand Name: protoporphyrin ix containing fe

ligand 3-letter code: HEM

PDB ID: 2JJP

Chain ID:

ChEMBL ID:

UniProt ID: P48635

Base Structure: X-ray

Registration Date: 2025-04-14

Reference: J. Mol. Graph. Model., 133, 108875 (2024)

DOI:

Apendix: None


IFIE MAP

IFIE Diagram


Modeling method
Optimization AMBER15:AMBER14SB
Restraint OptAll
Protonation MOE:Protonate 3D
Complement MOE:Structure Preparation
Water Water(s) essential for molecular recognition.
Procedure Manual calculation
FMO calculation
FMO method FMO2-MP2/6-31G
Fragmentation Auto
Number of fragment 435
LigandResidueName KN1
LigandFragmentNumber 399
LigandCharge HM1=-2,KN1=0
Software ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -7425180.761581
FMO2-HF: Nuclear repulsion 7264771.984383
FMO2-HF: Total energy -160408.777198
FMO2-MP2: Total energy -160728.714133


3D Structure
Snapshot
 
Ligand structure

KN1

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.
-541.725-623.164816.297-657.927-76.934-0.010


Interactive mode: IFIE and PIEDA for fragment #399(:399:KN1)


Summations of interaction energy for fragment #399(:399:KN1)
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.
-541.725-623.164816.297-657.927-76.9340.01
Interaction energy analysis for fragmet #399(:399:KN1)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.060
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].
77VAL0-0.045-0.0103.1900.1460.4150.036-0.049-0.2550.000
1010MET0-0.025-0.0013.616-0.631-0.3780.004-0.030-0.2260.000
3838HIS0-0.052-0.0143.347-0.954-0.6990.007-0.055-0.2070.000
7171GLY00.0110.0096.377-0.037-0.050-0.001-0.0100.0250.000
7272MET0-0.0050.0132.3930.8852.4051.876-0.987-2.408-0.003
7373ILE0-0.019-0.0252.7970.210-1.3373.350-0.280-1.5230.000
7474HIS0-0.0040.0132.546-14.318-11.35610.084-3.509-9.5370.000
7575GLU-1-0.758-0.8134.536-4.137-3.4980.009-0.122-0.5270.001
155155LEU0-0.029-0.0053.511-0.715-0.0980.059-0.145-0.5320.000
158158ILE0-0.0320.0034.714-0.245-0.129-0.001-0.006-0.1100.000
160160MET00.0020.0482.1270.2361.9303.281-1.148-3.826-0.001
161161ASP-1-0.676-0.7333.2193.9435.3060.069-0.497-0.935-0.002
162162ASP-1-0.806-0.8483.280-7.750-6.9800.055-0.373-0.452-0.003
163163PRO0-0.028-0.0122.658-0.7340.1120.189-0.204-0.831-0.002
164164THR0-0.062-0.0604.9190.4090.465-0.001-0.004-0.0510.000
168168LEU0-0.0110.0054.5340.1800.352-0.001-0.007-0.1640.000
220220PHE00.0030.0024.0320.1990.6350.015-0.102-0.3490.000
221221SER0-0.022-0.0425.4350.3510.315-0.001-0.0030.0390.000
223223ALA00.0120.0042.546-0.249-1.5434.741-1.342-2.1050.002
224224LEU0-0.033-0.0143.908-1.602-0.9950.003-0.124-0.4870.000
225225LEU00.0000.0055.399-0.408-0.362-0.001-0.005-0.0400.000
227227ALA00.0580.0212.355-0.280-0.6373.343-1.257-1.7290.012
228228GLY00.0070.0064.161-0.306-0.1450.005-0.100-0.0660.001
231231THR0-0.006-0.0293.283-1.710-0.2430.204-0.606-1.0650.007
274274PHE00.0850.0292.659-4.991-2.5685.014-1.805-5.6320.005
275275PRO00.0200.0084.227-0.558-0.166-0.001-0.028-0.3640.000
276276GLN00.0290.0072.216-4.138-1.4264.291-2.048-4.955-0.010
277277MET0-0.0120.0072.474-3.313-0.8851.600-1.422-2.606-0.015
278278GLN00.0160.0072.510-2.0990.0402.642-1.172-3.610-0.006
279279ARG10.7870.8664.3194.8425.024-0.001-0.013-0.1680.000
297297MET00.0380.0285.875-0.657-0.572-0.001-0.015-0.0690.000
299299ASN00.0230.0243.081-3.450-2.0940.135-0.705-0.786-0.006
301301TRP00.029-0.0164.387-0.794-0.513-0.001-0.011-0.2700.000
339339CYS-1-0.568-0.7414.575-2.7448.3760.161-9.249-2.033-0.006
377377GLN00.0360.0182.198-7.923-7.4095.827-2.043-4.2980.025
378378ILE00.0170.0262.076-11.763-7.7476.699-3.050-7.665-0.005
379379VAL00.0070.0053.095-0.660-0.3750.0830.596-0.964-0.004
398398merge: :HM-2-2.169-1.5502.086-432.397-545.685722.449-607.340-1.8200.031
401401WAT0-0.009-0.0224.404-0.615-0.5450.000-0.018-0.0520.000
403403WAT0-0.035-0.0272.635-1.745-1.2290.494-0.449-0.559-0.003
404404WAT0-0.037-0.0313.7660.6540.7490.001-0.033-0.0630.000
406406WAT0-0.009-0.0112.785-1.942-1.3160.086-0.337-0.375-0.001
407407WAT0-0.046-0.0433.7351.2341.3370.001-0.028-0.0760.000
408408WAT0-0.017-0.0325.1260.3520.3980.000-0.002-0.0440.000
410410WAT00.001-0.0182.562-1.834-1.7701.568-0.865-0.768-0.010
413413WAT0-0.015-0.0402.515-2.334-0.5970.994-1.389-1.342-0.014
414414WAT00.003-0.0152.017-0.072-1.9466.292-2.367-2.051-0.005
419419WAT0-0.036-0.0452.428-3.449-1.9871.624-1.587-1.500-0.018
420420WAT0-0.009-0.0132.069-2.489-2.2023.737-2.192-1.831-0.003
422422WAT0-0.003-0.0201.874-13.940-19.93114.458-4.583-3.8850.011
427427WAT0-0.013-0.0181.791-9.976-14.69410.804-4.539-1.5470.031
430430WAT0-0.027-0.0313.181-0.833-0.5630.016-0.118-0.1680.000
432432WAT00.0170.0263.896-0.826-0.7480.000-0.032-0.0460.000
433433WAT0-0.019-0.0213.822-3.209-3.0660.001-0.118-0.0260.001
11ACE00.0810.01315.6440.0000.0000.0000.0000.0000.000
22THR0-0.075-0.02716.4990.0120.0120.0000.0000.0000.000
33THR00.0050.01314.171-0.028-0.0280.0000.0000.0000.000
44ILE0-0.055-0.03313.0340.0560.0560.0000.0000.0000.000
55ASP-1-0.783-0.8667.860-1.839-1.8390.0000.0000.0000.000
66GLU-1-0.961-0.9958.309-0.350-0.3500.0000.0000.0000.000
88PRO00.0340.0405.5100.7980.7980.0000.0000.0000.000
99GLY00.0580.0456.611-0.158-0.1580.0000.0000.0000.000
1111ALA0-0.018-0.0197.796-0.211-0.2110.0000.0000.0000.000
1212ASP-1-0.961-0.98710.726-0.131-0.1310.0000.0000.0000.000
1313GLU-1-0.778-0.86111.240-0.496-0.4960.0000.0000.0000.000
1414THR0-0.047-0.01512.229-0.159-0.1590.0000.0000.0000.000
1515ALA00.0710.03813.437-0.090-0.0900.0000.0000.0000.000
1616LEU0-0.023-0.0117.305-0.189-0.1890.0000.0000.0000.000
1717LEU0-0.025-0.03011.048-0.272-0.2720.0000.0000.0000.000
1818ASP-1-0.898-0.93513.480-0.541-0.5410.0000.0000.0000.000
1919TRP0-0.0040.0037.344-0.130-0.1300.0000.0000.0000.000
2020LEU00.014-0.0108.600-0.099-0.0990.0000.0000.0000.000
2121GLY0-0.026-0.00812.454-0.036-0.0360.0000.0000.0000.000
2222THR0-0.050-0.02415.4780.0900.0900.0000.0000.0000.000
2323MET0-0.029-0.01011.0140.1550.1550.0000.0000.0000.000
2424ARG10.9100.95114.2111.2191.2190.0000.0000.0000.000
2525GLU-1-0.942-0.95315.942-0.646-0.6460.0000.0000.0000.000
2626LYS10.8940.93517.8930.7140.7140.0000.0000.0000.000
2727GLN0-0.061-0.03314.4050.0850.0850.0000.0000.0000.000
2828PRO00.0160.01813.988-0.186-0.1860.0000.0000.0000.000
2929VAL00.012-0.01613.246-0.231-0.2310.0000.0000.0000.000
3030TRP00.0060.0136.3660.1740.1740.0000.0000.0000.000
3131GLN0-0.022-0.02410.379-0.254-0.2540.0000.0000.0000.000
3232ASP-1-0.743-0.8165.479-4.511-4.5110.0000.0000.0000.000
3333ARG10.8610.9077.9430.9660.9660.0000.0000.0000.000
3434TYR0-0.115-0.0845.0580.3360.3360.0000.0000.0000.000
3535GLY0-0.0020.0208.6370.0030.0030.0000.0000.0000.000
3636VAL0-0.032-0.0175.549-0.024-0.0240.0000.0000.0000.000
3737TRP00.012-0.0108.2810.3630.3630.0000.0000.0000.000
3939VAL00.0250.0188.7040.5800.5800.0000.0000.0000.000
4040PHE00.0300.0128.638-0.289-0.2890.0000.0000.0000.000
4141ARG10.9280.98212.5341.2321.2320.0000.0000.0000.000
4242HIS00.0340.00215.012-0.268-0.2680.0000.0000.0000.000
4343ALA0-0.0020.00615.887-0.044-0.0440.0000.0000.0000.000
4444ASP-1-0.869-0.92215.695-1.354-1.3540.0000.0000.0000.000
4545VAL00.0260.00610.607-0.151-0.1510.0000.0000.0000.000
4646GLN00.000-0.00912.076-0.052-0.0520.0000.0000.0000.000
4747THR0-0.090-0.05713.8730.1220.1220.0000.0000.0000.000
4848VAL0-0.017-0.01310.7770.0930.0930.0000.0000.0000.000
4949LEU0-0.0250.0057.046-0.023-0.0230.0000.0000.0000.000
5050ARG10.8950.95510.3821.1561.1560.0000.0000.0000.000
5151ASP-1-0.915-0.93713.529-0.934-0.9340.0000.0000.0000.000
5252THR00.0480.01911.227-0.091-0.0910.0000.0000.0000.000
5353ALA0-0.034-0.00413.7660.1200.1200.0000.0000.0000.000
5454THR0-0.067-0.05416.8580.0880.0880.0000.0000.0000.000
5555PHE0-0.001-0.00212.033-0.072-0.0720.0000.0000.0000.000
5656SER0-0.043-0.04311.8780.1070.1070.0000.0000.0000.000
5757SER0-0.004-0.0406.588-0.538-0.5380.0000.0000.0000.000
5858ASP-1-0.816-0.8706.978-2.304-2.3040.0000.0000.0000.000
5959PRO0-0.0320.0005.892-0.092-0.0920.0000.0000.0000.000
6060THR0-0.041-0.0268.7180.2400.2400.0000.0000.0000.000
6161ARG10.8840.93411.8241.3091.3090.0000.0000.0000.000
6262VAL00.0240.01412.1320.1220.1220.0000.0000.0000.000
6363ILE0-0.0390.00212.4480.0780.0780.0000.0000.0000.000
6464GLU-1-0.920-0.97315.255-0.531-0.5310.0000.0000.0000.000
6565GLY0-0.081-0.03216.9920.1110.1110.0000.0000.0000.000
6666ALA0-0.0010.00014.862-0.032-0.0320.0000.0000.0000.000
6767SER0-0.028-0.04813.4120.1610.1610.0000.0000.0000.000
6868PRO0-0.0340.0279.3190.0690.0690.0000.0000.0000.000
6969THR00.040-0.0197.8210.1770.1770.0000.0000.0000.000
7070PRO00.0400.0167.5110.6360.6360.0000.0000.0000.000
7676ILE00.0070.0076.9140.0280.0280.0000.0000.0000.000
7777ASP-1-0.715-0.8168.810-1.669-1.6690.0000.0000.0000.000
7878PRO0-0.070-0.02511.9160.3180.3180.0000.0000.0000.000
7979PRO0-0.013-0.01314.099-0.107-0.1070.0000.0000.0000.000
8080GLU-1-0.894-0.95210.7040.7920.7920.0000.0000.0000.000
8181HIS0-0.027-0.0376.550-0.023-0.0230.0000.0000.0000.000
8282ARG10.9910.98610.3490.0510.0510.0000.0000.0000.000
8383ALA0-0.046-0.02512.8750.0440.0440.0000.0000.0000.000
8484LEU00.0760.0366.9750.0460.0460.0000.0000.0000.000
8585ARG10.8200.8826.953-0.898-0.8980.0000.0000.0000.000
8686LYS10.8920.9469.421-0.426-0.4260.0000.0000.0000.000
8787VAL00.0330.02112.034-0.032-0.0320.0000.0000.0000.000
8888VAL00.0520.0437.309-0.099-0.0990.0000.0000.0000.000
8989SER0-0.078-0.02110.484-0.068-0.0680.0000.0000.0000.000
9090SER0-0.072-0.04911.893-0.153-0.1530.0000.0000.0000.000
9191ALA00.0430.02412.487-0.105-0.1050.0000.0000.0000.000
9292PHE00.0390.0127.075-0.068-0.0680.0000.0000.0000.000
9393THR0-0.0180.00111.993-0.028-0.0280.0000.0000.0000.000
9494PRO00.031-0.01514.0100.0330.0330.0000.0000.0000.000
9595ARG10.9020.96515.181-0.647-0.6470.0000.0000.0000.000
9696THR00.0930.04114.757-0.027-0.0270.0000.0000.0000.000
9797ILE00.0280.02310.2590.0110.0110.0000.0000.0000.000
9898SER0-0.002-0.00413.717-0.021-0.0210.0000.0000.0000.000
9999ASP-1-0.944-0.97716.6970.5640.5640.0000.0000.0000.000
100100LEU00.0110.00612.517-0.030-0.0300.0000.0000.0000.000
101101GLU-1-0.847-0.89016.5700.4670.4670.0000.0000.0000.000
102102PRO0-0.053-0.03218.493-0.026-0.0260.0000.0000.0000.000
103103ARG10.8170.86918.175-0.638-0.6380.0000.0000.0000.000
104104ILE00.0720.02513.720-0.006-0.0060.0000.0000.0000.000
105105ARG10.7300.85817.442-0.444-0.4440.0000.0000.0000.000
106106ASP-1-0.907-0.93920.8330.4550.4550.0000.0000.0000.000
107107VAL00.0290.01417.470-0.024-0.0240.0000.0000.0000.000
108108THR0-0.010-0.03118.363-0.003-0.0030.0000.0000.0000.000
109109ARG10.8140.87020.190-0.385-0.3850.0000.0000.0000.000
110110SER0-0.006-0.01623.315-0.041-0.0410.0000.0000.0000.000
111111LEU00.0200.01918.647-0.021-0.0210.0000.0000.0000.000
112112LEU0-0.017-0.00722.010-0.023-0.0230.0000.0000.0000.000
113113ALA0-0.101-0.05324.509-0.031-0.0310.0000.0000.0000.000
114114ASP-1-0.912-0.95826.6760.3480.3480.0000.0000.0000.000
115115ALA0-0.060-0.01225.409-0.014-0.0140.0000.0000.0000.000
116116GLY0-0.033-0.01727.348-0.011-0.0110.0000.0000.0000.000
117117GLU-1-0.856-0.90329.5560.2130.2130.0000.0000.0000.000
118118SER0-0.0240.00729.549-0.009-0.0090.0000.0000.0000.000
119119PHE00.0640.01723.5320.0080.0080.0000.0000.0000.000
120120ASP-1-0.719-0.81520.5180.5630.5630.0000.0000.0000.000
121121LEU00.0060.00218.7170.0090.0090.0000.0000.0000.000
122122VAL0-0.049-0.02815.5520.0270.0270.0000.0000.0000.000
123123ASP-1-0.839-0.95017.8410.6720.6720.0000.0000.0000.000
124124VAL0-0.057-0.00820.064-0.007-0.0070.0000.0000.0000.000
125125LEU00.011-0.01317.489-0.003-0.0030.0000.0000.0000.000
126126ALA0-0.018-0.00814.7030.0550.0550.0000.0000.0000.000
127127PHE00.0360.03712.3940.1210.1210.0000.0000.0000.000
128128PRO00.0720.04013.7220.0780.0780.0000.0000.0000.000
129129LEU00.0040.00214.1530.0040.0040.0000.0000.0000.000
130130PRO0-0.053-0.0069.4620.0130.0130.0000.0000.0000.000
131131VAL00.0330.01010.8200.1140.1140.0000.0000.0000.000
132132THR0-0.014-0.00912.4650.0060.0060.0000.0000.0000.000
133133ILE0-0.037-0.01611.921-0.006-0.0060.0000.0000.0000.000
134134VAL00.015-0.0057.3460.0270.0270.0000.0000.0000.000
135135ALA00.0040.01010.5220.0520.0520.0000.0000.0000.000
136136GLU-1-0.800-0.87013.4360.6560.6560.0000.0000.0000.000
137137LEU0-0.061-0.0139.507-0.029-0.0290.0000.0000.0000.000
138138LEU0-0.035-0.0299.615-0.001-0.0010.0000.0000.0000.000
139139GLY00.0020.01013.542-0.040-0.0400.0000.0000.0000.000
140140LEU0-0.059-0.03413.495-0.047-0.0470.0000.0000.0000.000
141141PRO0-0.030-0.01317.476-0.040-0.0400.0000.0000.0000.000
142142PRO0-0.005-0.01918.4970.0490.0490.0000.0000.0000.000
143143MET0-0.059-0.01914.9440.0330.0330.0000.0000.0000.000
144144ASP-1-0.941-0.95718.3490.5530.5530.0000.0000.0000.000
145145HIS0-0.021-0.01016.089-0.033-0.0330.0000.0000.0000.000
146146GLU-1-0.882-0.95416.7130.7450.7450.0000.0000.0000.000
147147GLN0-0.075-0.03416.983-0.036-0.0360.0000.0000.0000.000
148148PHE00.0490.02610.8560.0100.0100.0000.0000.0000.000
149149GLY00.0260.03211.5010.0090.0090.0000.0000.0000.000
150150ASP-1-0.894-0.97011.7951.0741.0740.0000.0000.0000.000
151151TRP00.0210.0069.498-0.011-0.0110.0000.0000.0000.000
152152SER0-0.057-0.0367.4410.0780.0780.0000.0000.0000.000
153153GLY00.011-0.0088.6720.1660.1660.0000.0000.0000.000
154154ALA00.0020.00511.0840.1240.1240.0000.0000.0000.000
156156VAL0-0.001-0.0165.5820.0580.0580.0000.0000.0000.000
157157ASP-1-1.004-1.0046.8092.1662.1660.0000.0000.0000.000
159159GLN0-0.030-0.0357.4250.6650.6650.0000.0000.0000.000
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