FMO DATABASE

FMODB ID: 7YVNK

Calculation Name: 1R7H-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1R7H

Chain ID: A

ChEMBL ID:

UniProt ID: O69271

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	73
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-379755.980576
FMO2-HF: Nuclear repulsion	350404.288352
FMO2-HF: Total energy	-29351.692223
FMO2-MP2: Total energy	-29435.287362

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-26.396	-23.577	0.905	-0.925	-2.802	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.863 / q_NPA : 0.921

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

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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	3	ILE	0	0.035	0.030	2.425	4.066	6.430	0.737	-0.812	-2.290	-0.003
4	A	4	THR	0	0.030	0.010	4.891	0.850	0.890	-0.001	-0.009	-0.031	0.000
25	A	26	LEU	0	-0.065	-0.027	2.791	-3.635	-3.199	0.170	-0.091	-0.516	-0.001
27	A	28	TYR	0	-0.109	-0.081	5.035	-5.549	-5.570	-0.001	-0.013	0.035	0.000
5	A	5	LEU	0	-0.059	-0.016	8.464	1.642	1.642	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.090	0.041	11.118	1.107	1.107	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.043	-0.027	14.390	0.454	0.454	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.996	1.007	16.857	12.796	12.796	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.045	0.026	20.661	-0.094	-0.094	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.003	-0.009	23.413	0.070	0.070	0.000	0.000	0.000	0.000
11	A	11	CYS	0	0.043	0.053	15.583	-0.610	-0.610	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.057	0.019	20.207	-0.565	-0.565	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.045	0.015	17.949	-0.731	-0.731	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.028	-0.014	15.280	-0.930	-0.930	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.026	-0.022	16.583	-0.271	-0.271	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.003	-0.010	10.939	-0.499	-0.499	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.921	0.972	11.537	16.298	16.298	0.000	0.000	0.000	0.000
18	A	19	LYS	1	1.002	1.001	12.115	13.778	13.778	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.054	-0.013	11.798	0.366	0.366	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.012	0.015	6.024	-0.570	-0.570	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.806	-0.893	9.016	-22.206	-22.206	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.840	0.901	11.471	16.270	16.270	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.015	0.008	7.771	0.713	0.713	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.001	0.006	8.038	-1.157	-1.157	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.033	0.011	5.527	2.339	2.339	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.041	-0.013	7.423	4.518	4.518	0.000	0.000	0.000	0.000
29	A	30	THR	0	0.000	-0.017	10.391	0.213	0.213	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.050	0.031	13.236	0.562	0.562	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.807	-0.901	15.671	-14.285	-14.285	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.027	0.005	17.955	0.366	0.366	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.108	-0.076	20.511	0.702	0.702	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.055	-0.030	22.075	0.494	0.494	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.850	-0.916	18.977	-16.010	-16.010	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.783	-0.905	21.519	-12.046	-12.046	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.922	-0.950	20.708	-13.793	-13.793	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.060	-0.033	17.173	-0.590	-0.590	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.751	0.860	18.472	11.796	11.796	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.794	-0.893	21.130	-12.392	-12.392	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.048	-0.016	12.185	-0.341	-0.341	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.022	-0.020	16.078	-0.248	-0.248	0.000	0.000	0.000	0.000
43	A	44	MET	0	-0.048	-0.030	18.198	0.292	0.292	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.004	0.009	20.338	0.370	0.370	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.076	-0.034	14.316	-0.061	-0.061	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.004	0.010	18.534	-0.087	-0.087	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.082	-0.034	14.942	0.439	0.439	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.014	0.001	20.658	0.164	0.164	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.022	-0.006	24.197	0.528	0.528	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.044	0.028	26.827	0.232	0.232	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.021	-0.015	29.838	-0.053	-0.053	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.007	-0.021	30.781	-0.168	-0.168	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.048	-0.010	33.602	0.114	0.114	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.891	-0.953	37.086	-7.671	-7.671	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.006	-0.002	39.244	0.119	0.119	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.883	-0.925	42.951	-6.608	-6.608	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.026	-0.014	40.827	0.039	0.039	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.917	-0.931	39.583	-7.587	-7.587	0.000	0.000	0.000	0.000
59	A	60	HIS	0	-0.012	-0.025	34.958	-0.218	-0.218	0.000	0.000	0.000	0.000
60	A	61	TRP	0	-0.034	-0.029	34.588	0.029	0.029	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.011	0.008	29.407	0.048	0.048	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.036	0.014	31.885	0.073	0.073	0.000	0.000	0.000	0.000
63	A	64	PHE	0	-0.009	-0.019	32.498	0.235	0.235	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.902	0.954	32.295	8.694	8.694	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.010	0.010	38.086	0.178	0.178	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.893	-0.967	39.035	-7.587	-7.587	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.868	0.923	37.184	7.962	7.962	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.007	0.001	40.057	0.107	0.107	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.918	0.961	43.589	6.910	6.910	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.024	-0.017	43.490	0.020	0.020	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.016	0.023	43.501	0.043	0.043	0.000	0.000	0.000	0.000
72	A	73	GLN	0	-0.105	-0.053	47.576	0.040	0.040	0.000	0.000	0.000	0.000
73	A	74	ALA	-1	-0.956	-0.949	50.449	-5.870	-5.870	0.000	0.000	0.000	0.000

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