FMO DATABASE

FMODB ID: 9L272

Calculation Name: 1HG7-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1HG7

Chain ID: A

ChEMBL ID:

UniProt ID: P19614

Base Structure: X-ray

Registration Date: 2025-10-03

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
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	66
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-360161.990101
FMO2-HF: Nuclear repulsion	334477.102175
FMO2-HF: Total energy	-25684.887926
FMO2-MP2: Total energy	-25755.757129

3D Structure Molmil

Snapshot

Ligand structure

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/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1000:MET)

Summations of interaction energy for fragment #1(A:1000:MET)

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.
-20.495	-16.486	0.043	-1.629	-2.423	-0.006

Interaction energy analysis for fragmet #1(A:1000:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.868 / q_NPA : 0.920

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 ES EX CT+mix DI(MP2)

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].
3	A	1002	GLN	0	0.019	0.035	3.237	10.518	14.247	0.042	-1.572	-2.199	-0.006
4	A	1003	ALA	0	0.031	0.012	5.240	-0.553	-0.450	-0.001	-0.008	-0.093	0.000
27	A	1026	VAL	0	-0.048	-0.013	3.874	-2.512	-2.335	0.002	-0.049	-0.131	0.000
5	A	1004	SER	0	0.027	0.020	8.449	1.793	1.793	0.000	0.000	0.000	0.000
6	A	1005	VAL	0	0.011	-0.001	10.721	0.607	0.607	0.000	0.000	0.000	0.000
7	A	1006	VAL	0	-0.021	-0.009	13.205	-0.140	-0.140	0.000	0.000	0.000	0.000
8	A	1007	ALA	0	0.004	0.013	15.942	0.661	0.661	0.000	0.000	0.000	0.000
9	A	1008	ASN	0	-0.056	-0.055	19.723	-0.531	-0.531	0.000	0.000	0.000	0.000
10	A	1009	GLN	0	-0.001	-0.009	21.028	0.624	0.624	0.000	0.000	0.000	0.000
11	A	1010	LEU	0	-0.006	0.003	23.663	-0.395	-0.395	0.000	0.000	0.000	0.000
12	A	1011	ILE	0	0.017	0.013	22.146	0.373	0.373	0.000	0.000	0.000	0.000
13	A	1012	PRO	0	0.016	0.002	26.402	-0.075	-0.075	0.000	0.000	0.000	0.000
14	A	1013	ILE	0	0.038	0.027	29.104	-0.163	-0.163	0.000	0.000	0.000	0.000
15	A	1014	ASN	0	-0.018	-0.008	29.772	0.181	0.181	0.000	0.000	0.000	0.000
16	A	1015	THR	0	-0.001	0.005	28.546	0.385	0.385	0.000	0.000	0.000	0.000
17	A	1016	ALA	0	-0.010	-0.006	28.290	-0.356	-0.356	0.000	0.000	0.000	0.000
18	A	1017	LEU	0	0.035	0.012	22.110	0.059	0.059	0.000	0.000	0.000	0.000
19	A	1018	THR	0	0.034	-0.013	25.416	0.205	0.205	0.000	0.000	0.000	0.000
20	A	1019	LEU	0	0.060	0.016	22.390	-0.355	-0.355	0.000	0.000	0.000	0.000
21	A	1020	VAL	0	0.015	0.015	22.677	-0.488	-0.488	0.000	0.000	0.000	0.000
22	A	1021	MET	0	-0.025	0.021	23.595	-0.139	-0.139	0.000	0.000	0.000	0.000
23	A	1022	MET	0	-0.048	0.003	19.083	-0.547	-0.547	0.000	0.000	0.000	0.000
24	A	1023	ARG	1	0.868	0.953	14.930	19.273	19.273	0.000	0.000	0.000	0.000
25	A	1024	SER	0	0.002	-0.010	12.485	-0.671	-0.671	0.000	0.000	0.000	0.000
26	A	1025	GLU	-1	-0.832	-0.912	10.631	-20.976	-20.976	0.000	0.000	0.000	0.000
28	A	1027	VAL	0	0.003	0.011	6.949	0.226	0.226	0.000	0.000	0.000	0.000
29	A	1028	THR	0	-0.047	-0.019	6.104	-3.536	-3.536	0.000	0.000	0.000	0.000
30	A	1029	PRO	0	0.023	0.001	8.612	1.798	1.798	0.000	0.000	0.000	0.000
31	A	1030	VAL	0	-0.022	-0.014	6.235	-0.429	-0.429	0.000	0.000	0.000	0.000
32	A	1031	GLY	0	0.040	0.002	9.231	2.171	2.171	0.000	0.000	0.000	0.000
33	A	1032	ILE	0	-0.062	-0.018	12.054	-0.939	-0.939	0.000	0.000	0.000	0.000
34	A	1033	PRO	0	0.047	0.024	11.357	-0.914	-0.914	0.000	0.000	0.000	0.000
35	A	1034	ALA	0	0.020	0.003	11.685	2.059	2.059	0.000	0.000	0.000	0.000
36	A	1035	GLU	-1	-0.904	-0.966	11.694	-25.546	-25.546	0.000	0.000	0.000	0.000
37	A	1036	ASP	-1	-0.810	-0.897	15.300	-17.065	-17.065	0.000	0.000	0.000	0.000
38	A	1037	ILE	0	-0.019	-0.012	16.241	1.207	1.207	0.000	0.000	0.000	0.000
39	A	1038	PRO	0	-0.040	-0.038	19.062	0.936	0.936	0.000	0.000	0.000	0.000
40	A	1039	ARG	1	0.922	0.967	20.105	15.695	15.695	0.000	0.000	0.000	0.000
41	A	1040	LEU	0	0.042	0.019	18.291	0.570	0.570	0.000	0.000	0.000	0.000
42	A	1041	VAL	0	-0.024	0.002	22.568	0.514	0.514	0.000	0.000	0.000	0.000
43	A	1042	SER	0	-0.076	-0.040	25.475	0.472	0.472	0.000	0.000	0.000	0.000
44	A	1043	MET	0	0.011	0.023	24.328	0.169	0.169	0.000	0.000	0.000	0.000
45	A	1044	GLN	0	0.017	0.010	26.512	-0.083	-0.083	0.000	0.000	0.000	0.000
46	A	1045	VAL	0	0.025	0.027	23.674	-0.254	-0.254	0.000	0.000	0.000	0.000
47	A	1046	ASN	0	-0.067	-0.063	25.101	0.442	0.442	0.000	0.000	0.000	0.000
48	A	1047	ARG	1	0.826	0.898	22.498	13.741	13.741	0.000	0.000	0.000	0.000
49	A	1048	ALA	0	0.004	-0.002	26.619	-0.103	-0.103	0.000	0.000	0.000	0.000
50	A	1049	VAL	0	0.016	0.003	20.749	-0.280	-0.280	0.000	0.000	0.000	0.000
51	A	1050	PRO	0	0.013	0.000	22.673	0.201	0.201	0.000	0.000	0.000	0.000
52	A	1051	LEU	0	0.016	0.021	21.577	-0.621	-0.621	0.000	0.000	0.000	0.000
53	A	1052	GLY	0	-0.003	-0.002	18.070	0.125	0.125	0.000	0.000	0.000	0.000
54	A	1053	THR	0	-0.050	-0.027	17.086	-0.809	-0.809	0.000	0.000	0.000	0.000
55	A	1054	THR	0	0.006	-0.001	12.088	0.440	0.440	0.000	0.000	0.000	0.000
56	A	1055	LEU	0	0.009	0.002	15.156	0.980	0.980	0.000	0.000	0.000	0.000
57	A	1056	MET	0	0.021	0.002	13.402	-1.397	-1.397	0.000	0.000	0.000	0.000
58	A	1057	PRO	0	0.038	0.001	15.453	0.976	0.976	0.000	0.000	0.000	0.000
59	A	1058	ASP	-1	-0.784	-0.873	18.541	-14.191	-14.191	0.000	0.000	0.000	0.000
60	A	1059	MET	0	-0.060	0.015	18.992	0.786	0.786	0.000	0.000	0.000	0.000
61	A	1060	VAL	0	0.018	0.011	21.350	0.569	0.569	0.000	0.000	0.000	0.000
62	A	1061	LYS	1	0.802	0.885	23.875	10.070	10.070	0.000	0.000	0.000	0.000
63	A	1062	GLY	0	0.010	0.002	26.884	0.078	0.078	0.000	0.000	0.000	0.000
64	A	1063	TYR	0	-0.053	-0.038	17.254	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	1064	ALA	0	-0.036	-0.022	21.359	0.097	0.097	0.000	0.000	0.000	0.000
66	A	1065	ALA	-1	-0.930	-0.945	17.445	-15.417	-15.417	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:1000:MET)