FMO DATABASE

FMODB ID: YV832

Calculation Name: 4G7X-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4G7X

Chain ID: B

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	101
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-706697.575449
FMO2-HF: Nuclear repulsion	668157.801838
FMO2-HF: Total energy	-38539.773611
FMO2-MP2: Total energy	-38653.343018

3D Structure

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(B:254:ASN)

Summations of interaction energy for fragment #1(B:254: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.
-14.01	-9.086	1.207	-2.445	-3.687	0.016

Interaction energy analysis for fragmet #1(B:254:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.005

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	B	256	ALA	0	0.083	0.029	3.818	2.012	4.459	-0.024	-1.310	-1.113	0.004
4	B	257	ALA	0	0.047	0.026	6.534	-0.124	-0.124	0.000	0.000	0.000	0.000
5	B	258	ARG	1	0.834	0.884	2.640	-5.829	-4.006	1.227	-0.939	-2.112	0.011
6	B	259	GLN	0	0.010	0.000	3.885	-4.823	-4.169	0.004	-0.196	-0.462	0.001
7	B	260	GLN	0	0.002	0.008	6.024	-1.476	-1.476	0.000	0.000	0.000	0.000
8	B	261	PHE	0	-0.011	0.006	7.687	-0.605	-0.605	0.000	0.000	0.000	0.000
9	B	262	VAL	0	0.022	0.004	6.526	-0.630	-0.630	0.000	0.000	0.000	0.000
10	B	263	THR	0	-0.019	-0.012	9.238	-0.607	-0.607	0.000	0.000	0.000	0.000
11	B	264	SER	0	-0.002	0.000	11.574	-0.369	-0.369	0.000	0.000	0.000	0.000
12	B	265	GLU	-1	-0.804	-0.894	11.966	0.456	0.456	0.000	0.000	0.000	0.000
13	B	266	VAL	0	-0.012	-0.010	12.488	-0.213	-0.213	0.000	0.000	0.000	0.000
14	B	267	GLY	0	0.009	0.014	14.970	-0.145	-0.145	0.000	0.000	0.000	0.000
15	B	268	ARG	1	0.816	0.899	16.164	-0.635	-0.635	0.000	0.000	0.000	0.000
16	B	269	TYR	0	0.005	-0.018	15.743	-0.105	-0.105	0.000	0.000	0.000	0.000
17	B	270	GLY	0	0.058	0.038	18.828	-0.068	-0.068	0.000	0.000	0.000	0.000
18	B	271	ALA	0	-0.015	0.001	20.573	-0.064	-0.064	0.000	0.000	0.000	0.000
19	B	272	ILE	0	-0.025	-0.010	20.821	-0.052	-0.052	0.000	0.000	0.000	0.000
20	B	273	TYR	0	0.003	-0.032	19.571	-0.028	-0.028	0.000	0.000	0.000	0.000
21	B	274	THR	0	-0.006	-0.010	24.325	-0.032	-0.032	0.000	0.000	0.000	0.000
22	B	275	GLN	0	-0.002	0.008	26.702	-0.011	-0.011	0.000	0.000	0.000	0.000
23	B	276	LEU	0	0.004	0.004	25.884	-0.021	-0.021	0.000	0.000	0.000	0.000
24	B	277	ILE	0	-0.007	-0.003	27.078	-0.019	-0.019	0.000	0.000	0.000	0.000
25	B	278	ARG	1	0.881	0.925	28.617	-0.292	-0.292	0.000	0.000	0.000	0.000
26	B	279	GLN	0	-0.042	-0.024	32.049	-0.010	-0.010	0.000	0.000	0.000	0.000
27	B	280	ASN	0	0.003	0.019	32.700	-0.022	-0.022	0.000	0.000	0.000	0.000
28	B	281	LEU	0	-0.075	-0.020	34.409	-0.007	-0.007	0.000	0.000	0.000	0.000
29	B	282	LEU	0	0.007	0.003	36.750	-0.003	-0.003	0.000	0.000	0.000	0.000
30	B	283	VAL	0	-0.014	-0.004	40.416	0.007	0.007	0.000	0.000	0.000	0.000
31	B	284	GLU	-1	-0.898	-0.954	41.517	0.113	0.113	0.000	0.000	0.000	0.000
32	B	285	ASP	-1	-0.856	-0.929	42.686	0.136	0.136	0.000	0.000	0.000	0.000
33	B	286	SER	0	-0.123	-0.060	44.002	0.008	0.008	0.000	0.000	0.000	0.000
34	B	287	PHE	0	0.040	0.008	38.758	0.008	0.008	0.000	0.000	0.000	0.000
35	B	288	ARG	1	0.986	0.991	38.961	-0.144	-0.144	0.000	0.000	0.000	0.000
36	B	289	GLY	0	-0.026	-0.016	37.701	-0.003	-0.003	0.000	0.000	0.000	0.000
37	B	290	LYS	1	0.896	0.973	37.011	-0.174	-0.174	0.000	0.000	0.000	0.000
38	B	291	GLN	0	0.032	-0.014	30.904	0.017	0.017	0.000	0.000	0.000	0.000
39	B	292	CYS	0	-0.048	-0.013	31.950	-0.008	-0.008	0.000	0.000	0.000	0.000
40	B	293	ARG	1	0.891	0.963	25.046	-0.364	-0.364	0.000	0.000	0.000	0.000
41	B	294	VAL	0	0.029	0.004	26.126	-0.024	-0.024	0.000	0.000	0.000	0.000
42	B	295	ASN	0	-0.008	-0.014	20.704	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	296	LEU	0	0.010	0.005	22.783	-0.043	-0.043	0.000	0.000	0.000	0.000
44	B	297	LYS	1	0.900	0.957	20.768	-0.235	-0.235	0.000	0.000	0.000	0.000
45	B	298	LEU	0	-0.011	0.002	20.563	-0.033	-0.033	0.000	0.000	0.000	0.000
46	B	299	ILE	0	0.043	0.009	21.135	-0.010	-0.010	0.000	0.000	0.000	0.000
47	B	300	PRO	0	-0.022	-0.012	18.381	0.006	0.006	0.000	0.000	0.000	0.000
48	B	301	THR	0	-0.011	-0.015	20.961	-0.023	-0.023	0.000	0.000	0.000	0.000
49	B	302	GLY	0	0.012	0.008	23.678	0.019	0.019	0.000	0.000	0.000	0.000
50	B	303	THR	0	-0.019	-0.019	20.790	-0.020	-0.020	0.000	0.000	0.000	0.000
51	B	304	GLY	0	0.021	0.028	20.433	0.023	0.023	0.000	0.000	0.000	0.000
52	B	305	ALA	0	0.004	-0.001	20.813	-0.030	-0.030	0.000	0.000	0.000	0.000
53	B	306	LEU	0	0.037	0.025	22.859	0.018	0.018	0.000	0.000	0.000	0.000
54	B	307	LEU	0	0.020	0.003	25.076	0.012	0.012	0.000	0.000	0.000	0.000
55	B	308	GLY	0	0.004	0.008	25.603	-0.023	-0.023	0.000	0.000	0.000	0.000
56	B	309	SER	0	-0.052	-0.035	25.434	-0.004	-0.004	0.000	0.000	0.000	0.000
57	B	310	LEU	0	0.019	0.010	26.182	0.021	0.021	0.000	0.000	0.000	0.000
58	B	311	THR	0	-0.039	-0.013	26.508	-0.019	-0.019	0.000	0.000	0.000	0.000
59	B	312	VAL	0	0.014	-0.013	28.038	0.023	0.023	0.000	0.000	0.000	0.000
60	B	313	LEU	0	-0.075	-0.029	24.707	-0.003	-0.003	0.000	0.000	0.000	0.000
61	B	314	ASP	-1	-0.831	-0.914	29.293	0.301	0.301	0.000	0.000	0.000	0.000
62	B	315	GLY	0	0.067	0.024	31.858	0.011	0.011	0.000	0.000	0.000	0.000
63	B	316	ASP	-1	-0.901	-0.947	34.345	0.158	0.158	0.000	0.000	0.000	0.000
64	B	317	SER	0	0.035	0.012	37.213	0.001	0.001	0.000	0.000	0.000	0.000
65	B	318	ARG	1	0.988	0.992	39.012	-0.137	-0.137	0.000	0.000	0.000	0.000
66	B	319	LEU	0	0.043	0.040	34.792	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	321	ALA	0	-0.043	-0.016	35.318	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	322	ALA	0	0.034	0.014	37.660	-0.006	-0.006	0.000	0.000	0.000	0.000
69	B	323	THR	0	0.006	-0.011	31.273	0.003	0.003	0.000	0.000	0.000	0.000
70	B	324	LYS	1	0.925	0.967	33.174	-0.131	-0.131	0.000	0.000	0.000	0.000
71	B	325	ARG	1	0.936	0.980	34.143	-0.097	-0.097	0.000	0.000	0.000	0.000
72	B	326	ALA	0	0.053	0.026	33.800	-0.007	-0.007	0.000	0.000	0.000	0.000
73	B	327	VAL	0	-0.017	-0.023	28.856	0.000	0.000	0.000	0.000	0.000	0.000
74	B	328	ALA	0	-0.072	-0.035	31.293	-0.007	-0.007	0.000	0.000	0.000	0.000
75	B	329	GLN	0	-0.007	-0.006	33.594	-0.006	-0.006	0.000	0.000	0.000	0.000
76	B	330	VAL	0	-0.044	0.003	28.116	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	331	ASN	0	-0.005	-0.001	31.034	-0.009	-0.009	0.000	0.000	0.000	0.000
78	B	332	SER	0	-0.032	-0.019	25.789	-0.013	-0.013	0.000	0.000	0.000	0.000
79	B	333	PHE	0	-0.002	0.003	23.012	0.025	0.025	0.000	0.000	0.000	0.000
80	B	334	PRO	0	0.018	0.003	21.303	-0.021	-0.021	0.000	0.000	0.000	0.000
81	B	335	LEU	0	0.015	0.010	16.712	0.056	0.056	0.000	0.000	0.000	0.000
82	B	336	PRO	0	-0.011	0.020	13.525	-0.046	-0.046	0.000	0.000	0.000	0.000
83	B	337	LYS	1	0.849	0.901	15.107	0.286	0.286	0.000	0.000	0.000	0.000
84	B	338	ASP	-1	-0.823	-0.902	12.139	-0.468	-0.468	0.000	0.000	0.000	0.000
85	B	339	GLN	0	0.023	0.001	9.178	0.013	0.013	0.000	0.000	0.000	0.000
86	B	340	PRO	0	0.057	0.022	8.015	0.277	0.277	0.000	0.000	0.000	0.000
87	B	341	ASP	-1	-0.760	-0.852	5.263	1.489	1.489	0.000	0.000	0.000	0.000
88	B	342	VAL	0	0.020	0.009	8.316	0.396	0.396	0.000	0.000	0.000	0.000
89	B	343	VAL	0	0.002	-0.003	10.807	0.025	0.025	0.000	0.000	0.000	0.000
90	B	344	GLU	-1	-0.937	-0.971	10.744	-0.036	-0.036	0.000	0.000	0.000	0.000
91	B	345	LYS	1	0.902	0.954	9.516	-1.455	-1.455	0.000	0.000	0.000	0.000
92	B	346	LEU	0	-0.007	-0.002	13.272	-0.036	-0.036	0.000	0.000	0.000	0.000
93	B	347	LYS	1	0.916	0.973	16.133	-0.024	-0.024	0.000	0.000	0.000	0.000
94	B	348	ASN	0	-0.037	-0.009	16.697	-0.074	-0.074	0.000	0.000	0.000	0.000
95	B	349	ILE	0	0.043	0.037	17.377	0.096	0.096	0.000	0.000	0.000	0.000
96	B	350	ASN	0	-0.003	-0.004	19.253	-0.112	-0.112	0.000	0.000	0.000	0.000
97	B	351	LEU	0	-0.021	-0.004	21.329	0.046	0.046	0.000	0.000	0.000	0.000
98	B	352	THR	0	0.004	-0.001	24.023	-0.027	-0.027	0.000	0.000	0.000	0.000
99	B	353	VAL	0	-0.011	0.003	27.096	0.004	0.004	0.000	0.000	0.000	0.000
100	B	354	ALA	0	0.024	0.004	30.076	-0.007	-0.007	0.000	0.000	0.000	0.000
101	B	355	PRO	0	0.015	0.015	33.064	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:254:ASN)