FMO DATABASE

FMODB ID: 5GRRZ

Calculation Name: 7N9F-X-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7N9F

Chain ID: X

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	94
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-668960.703033
FMO2-HF: Nuclear repulsion	632157.314491
FMO2-HF: Total energy	-36803.388542
FMO2-MP2: Total energy	-36910.767192

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:266:SER)

Summations of interaction energy for fragment #1(A:266:SER)

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.
-110.927	-101.937	8.407	-7.923	-9.472	-0.084

Interaction energy analysis for fragmet #1(A:266:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.822 / q_NPA : 0.914

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	268	LEU	0	-0.026	-0.011	3.601	-5.731	-4.428	0.003	-0.626	-0.680	-0.001
42	A	350	PHE	0	0.024	-0.006	2.481	-16.771	-12.085	4.068	-3.836	-4.918	-0.058
43	A	351	THR	0	0.032	0.007	4.412	-1.350	-1.314	-0.001	-0.019	-0.015	0.000
84	A	392	VAL	0	-0.074	-0.043	1.972	-11.087	-10.565	3.184	-2.033	-1.673	-0.009
85	A	393	GLU	-1	-0.943	-0.965	3.589	-35.569	-34.883	0.004	-0.290	-0.399	-0.002
87	A	395	LEU	0	-0.068	-0.023	2.568	-6.443	-5.015	1.150	-1.050	-1.528	-0.014
88	A	396	ALA	0	-0.071	-0.024	4.133	-1.787	-1.465	0.000	-0.067	-0.254	0.000
89	A	397	GLY	0	0.009	0.013	5.050	5.356	5.363	-0.001	-0.002	-0.005	0.000
4	A	269	SER	0	-0.019	-0.032	5.998	2.975	2.975	0.000	0.000	0.000	0.000
5	A	270	ALA	0	0.002	0.019	9.211	2.182	2.182	0.000	0.000	0.000	0.000
6	A	271	ILE	0	-0.029	-0.002	10.601	-0.793	-0.793	0.000	0.000	0.000	0.000
7	A	272	ILE	0	-0.050	-0.033	8.214	-1.220	-1.220	0.000	0.000	0.000	0.000
8	A	273	VAL	0	-0.004	0.003	11.253	1.540	1.540	0.000	0.000	0.000	0.000
9	A	274	PHE	0	-0.024	-0.014	11.732	-2.065	-2.065	0.000	0.000	0.000	0.000
10	A	275	GLY	0	0.005	-0.004	13.621	1.367	1.367	0.000	0.000	0.000	0.000
11	A	276	TYR	0	0.027	0.024	16.191	0.121	0.121	0.000	0.000	0.000	0.000
12	A	277	PRO	0	0.062	0.029	15.490	-0.870	-0.870	0.000	0.000	0.000	0.000
13	A	278	GLU	-1	-0.726	-0.854	11.202	-22.090	-22.090	0.000	0.000	0.000	0.000
14	A	279	SER	0	-0.132	-0.083	14.414	-0.105	-0.105	0.000	0.000	0.000	0.000
15	A	280	ILE	0	-0.069	-0.019	17.598	0.922	0.922	0.000	0.000	0.000	0.000
16	A	281	SER	0	-0.006	-0.018	15.693	0.990	0.990	0.000	0.000	0.000	0.000
17	A	282	ASN	0	0.001	-0.007	18.040	-0.527	-0.527	0.000	0.000	0.000	0.000
18	A	283	GLU	-1	-0.898	-0.950	20.152	-11.879	-11.879	0.000	0.000	0.000	0.000
19	A	284	LEU	0	-0.014	-0.014	21.700	0.628	0.628	0.000	0.000	0.000	0.000
20	A	285	ILE	0	0.005	0.008	17.616	0.099	0.099	0.000	0.000	0.000	0.000
21	A	286	GLU	-1	-0.849	-0.921	20.554	-13.864	-13.864	0.000	0.000	0.000	0.000
22	A	287	HIS	0	-0.048	-0.030	23.617	0.393	0.393	0.000	0.000	0.000	0.000
23	A	288	PHE	0	0.022	0.008	19.614	0.200	0.200	0.000	0.000	0.000	0.000
24	A	289	SER	0	-0.052	-0.045	20.881	-0.427	-0.427	0.000	0.000	0.000	0.000
25	A	290	HIS	0	0.014	0.012	22.209	0.235	0.235	0.000	0.000	0.000	0.000
26	A	291	PHE	0	-0.035	-0.007	23.491	0.391	0.391	0.000	0.000	0.000	0.000
27	A	292	GLY	0	-0.018	-0.006	21.371	0.021	0.021	0.000	0.000	0.000	0.000
28	A	293	HIS	0	0.007	0.004	20.595	0.781	0.781	0.000	0.000	0.000	0.000
29	A	294	ILE	0	0.041	0.037	15.492	-0.694	-0.694	0.000	0.000	0.000	0.000
30	A	295	MET	0	-0.043	-0.023	17.592	0.579	0.579	0.000	0.000	0.000	0.000
31	A	296	GLU	-1	-0.744	-0.841	11.361	-27.201	-27.201	0.000	0.000	0.000	0.000
32	A	297	ASP	-1	-0.770	-0.843	10.762	-23.935	-23.935	0.000	0.000	0.000	0.000
33	A	298	PHE	0	0.008	0.011	11.637	-1.269	-1.269	0.000	0.000	0.000	0.000
34	A	299	GLN	0	0.005	-0.010	11.486	-3.001	-3.001	0.000	0.000	0.000	0.000
35	A	300	VAL	0	0.003	0.008	13.857	0.777	0.777	0.000	0.000	0.000	0.000
36	A	301	LEU	0	-0.028	0.005	17.543	0.451	0.451	0.000	0.000	0.000	0.000
37	A	302	ARG	1	0.870	0.892	14.777	14.351	14.351	0.000	0.000	0.000	0.000
38	A	346	LYS	1	0.773	0.873	11.261	25.784	25.784	0.000	0.000	0.000	0.000
39	A	347	TYR	0	-0.025	-0.030	7.361	-0.274	-0.274	0.000	0.000	0.000	0.000
40	A	348	PRO	0	0.016	0.016	5.451	0.473	0.473	0.000	0.000	0.000	0.000
41	A	349	ILE	0	0.003	0.014	6.219	-4.343	-4.343	0.000	0.000	0.000	0.000
44	A	352	GLY	0	0.004	-0.004	7.161	-2.279	-2.279	0.000	0.000	0.000	0.000
45	A	353	GLU	-1	-0.837	-0.926	8.506	-21.124	-21.124	0.000	0.000	0.000	0.000
46	A	354	SER	0	0.061	0.009	11.562	0.984	0.984	0.000	0.000	0.000	0.000
47	A	355	TRP	0	-0.057	-0.022	6.436	-2.316	-2.316	0.000	0.000	0.000	0.000
48	A	356	VAL	0	0.026	0.018	9.822	-1.819	-1.819	0.000	0.000	0.000	0.000
49	A	357	LYS	1	0.836	0.927	7.394	30.004	30.004	0.000	0.000	0.000	0.000
50	A	358	LEU	0	-0.022	-0.009	10.662	0.815	0.815	0.000	0.000	0.000	0.000
51	A	359	THR	0	-0.034	-0.035	13.340	-1.355	-1.355	0.000	0.000	0.000	0.000
52	A	360	TYR	0	0.020	0.011	15.238	1.313	1.313	0.000	0.000	0.000	0.000
53	A	361	ASN	0	-0.008	-0.006	18.330	-0.574	-0.574	0.000	0.000	0.000	0.000
54	A	362	SER	0	0.015	0.002	21.136	0.516	0.516	0.000	0.000	0.000	0.000
55	A	363	PRO	0	0.035	0.019	21.485	-0.540	-0.540	0.000	0.000	0.000	0.000
56	A	364	SER	0	0.018	0.001	22.445	-0.358	-0.358	0.000	0.000	0.000	0.000
57	A	365	SER	0	-0.017	-0.018	21.578	-0.225	-0.225	0.000	0.000	0.000	0.000
58	A	366	ALA	0	0.030	0.006	18.146	-0.402	-0.402	0.000	0.000	0.000	0.000
59	A	367	LEU	0	-0.004	-0.012	18.889	-0.442	-0.442	0.000	0.000	0.000	0.000
60	A	368	ARG	1	0.894	0.960	21.098	14.132	14.132	0.000	0.000	0.000	0.000
61	A	369	ALA	0	0.042	0.021	17.361	0.179	0.179	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.035	-0.018	16.403	-0.442	-0.442	0.000	0.000	0.000	0.000
63	A	371	GLN	0	-0.052	-0.029	19.619	0.819	0.819	0.000	0.000	0.000	0.000
64	A	372	GLU	-1	-0.904	-0.939	18.929	-15.134	-15.134	0.000	0.000	0.000	0.000
65	A	373	ASN	0	0.021	-0.003	20.907	-0.283	-0.283	0.000	0.000	0.000	0.000
66	A	374	GLY	0	0.015	0.017	23.172	0.518	0.518	0.000	0.000	0.000	0.000
67	A	375	THR	0	0.007	0.000	22.880	-0.325	-0.325	0.000	0.000	0.000	0.000
68	A	376	ILE	0	0.018	0.035	24.195	-0.371	-0.371	0.000	0.000	0.000	0.000
69	A	377	PHE	0	-0.038	-0.033	26.001	0.550	0.550	0.000	0.000	0.000	0.000
70	A	378	ARG	1	0.923	0.966	25.919	11.128	11.128	0.000	0.000	0.000	0.000
71	A	379	GLY	0	0.022	0.021	26.237	-0.179	-0.179	0.000	0.000	0.000	0.000
72	A	380	SER	0	-0.042	-0.020	22.111	-0.148	-0.148	0.000	0.000	0.000	0.000
73	A	381	LEU	0	0.007	0.005	20.185	0.636	0.636	0.000	0.000	0.000	0.000
74	A	382	ILE	0	-0.018	-0.022	17.497	-0.816	-0.816	0.000	0.000	0.000	0.000
75	A	383	GLY	0	-0.008	0.007	17.848	0.995	0.995	0.000	0.000	0.000	0.000
76	A	384	CYS	0	-0.037	-0.017	16.522	-0.733	-0.733	0.000	0.000	0.000	0.000
77	A	385	ILE	0	0.024	0.005	11.426	0.286	0.286	0.000	0.000	0.000	0.000
78	A	386	PRO	0	0.020	0.006	15.768	-0.196	-0.196	0.000	0.000	0.000	0.000
79	A	387	TYR	0	0.015	0.011	11.355	-2.272	-2.272	0.000	0.000	0.000	0.000
80	A	388	SER	0	0.000	-0.006	11.703	0.358	0.358	0.000	0.000	0.000	0.000
81	A	389	LYS	1	0.945	0.959	7.061	32.866	32.866	0.000	0.000	0.000	0.000
82	A	390	ASN	0	0.080	0.045	7.032	-5.296	-5.296	0.000	0.000	0.000	0.000
83	A	391	ALA	0	0.051	0.034	5.779	-0.976	-0.976	0.000	0.000	0.000	0.000
86	A	394	GLN	0	0.064	0.011	6.445	-0.240	-0.240	0.000	0.000	0.000	0.000
90	A	398	CYS	0	-0.091	-0.062	8.489	0.041	0.041	0.000	0.000	0.000	0.000
91	A	399	LYS	1	0.965	0.991	11.052	21.296	21.296	0.000	0.000	0.000	0.000
92	A	400	ILE	0	-0.103	-0.035	7.911	-1.985	-1.985	0.000	0.000	0.000	0.000
93	A	401	ASP	-1	-0.936	-0.959	12.196	-16.813	-16.813	0.000	0.000	0.000	0.000
94	A	402	ASN	-1	-0.903	-0.934	15.609	-18.041	-18.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:266:SER)