FMO DATABASE

FMODB ID: G5G11

Calculation Name: 4G6T-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4G6T

Chain ID: A

ChEMBL ID:
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UniProt ID: Q87UE6

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	128
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1071288.406339
FMO2-HF: Nuclear repulsion	1019666.902076
FMO2-HF: Total energy	-51621.504263
FMO2-MP2: Total energy	-51768.430647

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(A:-2:PRO)

Summations of interaction energy for fragment #1(A:-2:PRO)

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.
-1.949	0.573	0.004	-1.154	-1.371	0.002

Interaction energy analysis for fragmet #1(A:-2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.001

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	0	ASP	-1	-0.809	-0.860	3.539	-4.013	-1.491	0.004	-1.154	-1.371	0.002
4	A	1	MET	0	0.015	-0.012	5.487	0.796	0.796	0.000	0.000	0.000	0.000
5	A	2	SER	0	-0.041	-0.034	7.593	0.415	0.415	0.000	0.000	0.000	0.000
6	A	3	ASN	0	0.041	0.006	8.877	0.440	0.440	0.000	0.000	0.000	0.000
7	A	4	LEU	0	-0.023	-0.021	10.282	0.163	0.163	0.000	0.000	0.000	0.000
8	A	5	PHE	0	-0.019	-0.005	12.807	0.106	0.106	0.000	0.000	0.000	0.000
9	A	6	TYR	0	0.044	0.019	14.394	0.045	0.045	0.000	0.000	0.000	0.000
10	A	7	LYS	1	0.930	0.953	15.830	0.292	0.292	0.000	0.000	0.000	0.000
11	A	8	THR	0	-0.017	-0.003	16.102	0.053	0.053	0.000	0.000	0.000	0.000
12	A	9	LEU	0	0.007	0.015	18.692	0.037	0.037	0.000	0.000	0.000	0.000
13	A	10	LEU	0	0.007	-0.008	20.818	0.032	0.032	0.000	0.000	0.000	0.000
14	A	11	ASP	-1	-0.830	-0.896	19.991	-0.190	-0.190	0.000	0.000	0.000	0.000
15	A	12	ASP	-1	-0.924	-0.969	22.966	-0.188	-0.188	0.000	0.000	0.000	0.000
16	A	13	PHE	0	-0.056	-0.044	24.948	0.018	0.018	0.000	0.000	0.000	0.000
17	A	14	SER	0	0.020	0.009	25.480	0.018	0.018	0.000	0.000	0.000	0.000
18	A	15	ARG	1	0.960	0.977	23.847	0.156	0.156	0.000	0.000	0.000	0.000
19	A	16	SER	0	-0.062	-0.012	28.899	0.010	0.010	0.000	0.000	0.000	0.000
20	A	17	LEU	0	-0.043	-0.030	30.316	0.006	0.006	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.989	-0.967	32.158	-0.072	-0.072	0.000	0.000	0.000	0.000
22	A	19	MET	0	-0.020	0.002	29.847	0.006	0.006	0.000	0.000	0.000	0.000
23	A	20	GLN	0	-0.033	-0.022	28.163	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	21	PRO	0	-0.029	-0.029	24.397	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	22	LEU	0	0.007	0.004	25.415	0.007	0.007	0.000	0.000	0.000	0.000
26	A	23	VAL	0	-0.009	-0.017	20.781	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	24	PHE	0	-0.037	-0.024	18.064	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	25	ASP	-1	-0.806	-0.905	18.734	-0.173	-0.173	0.000	0.000	0.000	0.000
29	A	26	ASP	-1	-0.932	-0.971	15.930	-0.137	-0.137	0.000	0.000	0.000	0.000
30	A	27	HIS	0	-0.079	-0.041	16.180	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	28	GLY	0	-0.010	0.007	17.047	-0.033	-0.033	0.000	0.000	0.000	0.000
32	A	29	THR	0	-0.093	-0.056	17.648	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	30	CYS	0	0.033	0.026	21.475	0.018	0.018	0.000	0.000	0.000	0.000
34	A	31	ASN	0	0.014	0.020	24.096	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	32	MET	0	-0.010	-0.012	27.436	0.006	0.006	0.000	0.000	0.000	0.000
36	A	33	ILE	0	0.010	0.009	30.544	0.001	0.001	0.000	0.000	0.000	0.000
37	A	34	ILE	0	-0.013	-0.006	32.603	0.000	0.000	0.000	0.000	0.000	0.000
38	A	35	ASP	-1	-0.876	-0.941	36.396	-0.076	-0.076	0.000	0.000	0.000	0.000
39	A	36	ASN	0	-0.088	-0.039	38.978	0.003	0.003	0.000	0.000	0.000	0.000
40	A	37	THR	0	-0.051	-0.028	39.457	0.005	0.005	0.000	0.000	0.000	0.000
41	A	38	PHE	0	0.019	0.012	36.605	0.000	0.000	0.000	0.000	0.000	0.000
42	A	39	ALA	0	0.014	0.009	33.322	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	40	LEU	0	0.017	0.002	29.249	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	41	THR	0	-0.011	-0.022	24.887	0.007	0.007	0.000	0.000	0.000	0.000
45	A	42	LEU	0	-0.044	-0.011	23.907	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	43	SER	0	0.022	0.000	21.330	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	44	CYS	0	-0.020	0.004	16.679	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	45	ASP	-1	-0.770	-0.875	17.273	-0.471	-0.471	0.000	0.000	0.000	0.000
49	A	46	TYR	0	0.017	-0.021	12.108	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	47	ALA	0	0.009	0.013	13.116	-0.049	-0.049	0.000	0.000	0.000	0.000
51	A	48	ARG	1	0.837	0.906	14.103	0.403	0.403	0.000	0.000	0.000	0.000
52	A	49	GLU	-1	-0.928	-0.942	14.387	-0.673	-0.673	0.000	0.000	0.000	0.000
53	A	50	ARG	1	0.830	0.919	16.738	0.394	0.394	0.000	0.000	0.000	0.000
54	A	51	LEU	0	-0.013	-0.005	19.335	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	52	LEU	0	-0.045	-0.028	21.574	0.026	0.026	0.000	0.000	0.000	0.000
56	A	53	LEU	0	0.020	0.016	24.394	0.000	0.000	0.000	0.000	0.000	0.000
57	A	54	ILE	0	0.010	-0.006	25.012	0.004	0.004	0.000	0.000	0.000	0.000
58	A	55	GLY	0	0.038	0.015	29.171	0.003	0.003	0.000	0.000	0.000	0.000
59	A	56	LEU	0	-0.013	0.007	32.614	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	57	LEU	0	-0.023	-0.011	34.966	0.003	0.003	0.000	0.000	0.000	0.000
61	A	58	GLU	-1	-0.949	-0.992	38.021	-0.063	-0.063	0.000	0.000	0.000	0.000
62	A	59	PRO	0	-0.007	0.007	40.797	0.002	0.002	0.000	0.000	0.000	0.000
63	A	60	HIS	0	0.073	0.038	43.864	0.001	0.001	0.000	0.000	0.000	0.000
64	A	61	LYS	1	0.935	0.966	46.324	0.046	0.046	0.000	0.000	0.000	0.000
65	A	62	ASP	-1	-0.904	-0.954	47.717	-0.045	-0.045	0.000	0.000	0.000	0.000
66	A	63	ILE	0	-0.058	-0.023	46.127	0.000	0.000	0.000	0.000	0.000	0.000
67	A	64	PRO	0	0.020	0.007	47.576	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	65	GLN	0	0.078	0.017	43.316	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	66	GLN	0	-0.016	-0.014	44.558	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	67	CYS	0	-0.009	0.010	46.002	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	68	LEU	0	0.042	0.027	41.373	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	69	LEU	0	-0.014	-0.017	40.135	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	70	ALA	0	-0.034	-0.012	41.659	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	71	GLY	0	0.038	0.020	41.463	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	72	ALA	0	-0.005	-0.006	37.346	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	73	LEU	0	-0.011	-0.001	37.114	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	74	ASN	0	-0.047	-0.026	37.274	0.002	0.002	0.000	0.000	0.000	0.000
78	A	75	PRO	0	0.000	0.001	33.112	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	76	LEU	0	-0.038	-0.001	35.195	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	77	LEU	0	-0.060	-0.036	36.837	0.001	0.001	0.000	0.000	0.000	0.000
81	A	78	ASN	0	-0.033	-0.030	38.027	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	79	ALA	0	-0.039	-0.001	32.846	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	80	GLY	0	0.043	0.033	33.180	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	81	PRO	0	0.024	0.005	33.219	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	82	GLY	0	0.042	0.022	33.287	0.008	0.008	0.000	0.000	0.000	0.000
86	A	83	LEU	0	-0.039	-0.024	34.684	0.002	0.002	0.000	0.000	0.000	0.000
87	A	84	GLY	0	0.011	0.002	34.328	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	85	LEU	0	-0.020	0.000	35.157	0.001	0.001	0.000	0.000	0.000	0.000
89	A	86	ASP	-1	-0.792	-0.879	30.649	-0.114	-0.114	0.000	0.000	0.000	0.000
90	A	87	GLU	-1	-0.947	-0.987	32.895	-0.075	-0.075	0.000	0.000	0.000	0.000
91	A	88	LYS	1	0.843	0.937	26.319	0.128	0.128	0.000	0.000	0.000	0.000
92	A	89	SER	0	-0.022	-0.037	32.466	0.008	0.008	0.000	0.000	0.000	0.000
93	A	90	GLY	0	-0.007	0.005	34.258	0.006	0.006	0.000	0.000	0.000	0.000
94	A	91	LEU	0	-0.011	0.005	34.469	0.002	0.002	0.000	0.000	0.000	0.000
95	A	92	TYR	0	0.028	0.002	35.114	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	93	HIS	0	-0.033	-0.017	30.296	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	94	ALA	0	0.015	0.009	33.761	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	95	TYR	0	-0.028	-0.015	28.966	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	96	GLN	0	0.018	-0.003	29.046	0.000	0.000	0.000	0.000	0.000	0.000
100	A	97	SER	0	-0.027	-0.014	24.465	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	98	ILE	0	-0.023	-0.007	24.363	0.013	0.013	0.000	0.000	0.000	0.000
102	A	99	PRO	0	-0.007	-0.010	21.692	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	100	ARG	1	0.994	0.995	11.948	0.855	0.855	0.000	0.000	0.000	0.000
104	A	101	GLU	-1	-0.920	-0.968	19.405	-0.416	-0.416	0.000	0.000	0.000	0.000
105	A	102	LYS	1	0.885	0.940	21.489	0.304	0.304	0.000	0.000	0.000	0.000
106	A	103	LEU	0	-0.039	0.008	20.049	0.027	0.027	0.000	0.000	0.000	0.000
107	A	104	SER	0	0.017	0.003	23.823	0.004	0.004	0.000	0.000	0.000	0.000
108	A	105	VAL	0	0.088	0.046	25.684	0.004	0.004	0.000	0.000	0.000	0.000
109	A	106	PRO	0	-0.009	-0.019	27.575	0.007	0.007	0.000	0.000	0.000	0.000
110	A	107	THR	0	0.004	-0.001	27.809	0.016	0.016	0.000	0.000	0.000	0.000
111	A	108	LEU	0	0.051	0.035	25.007	0.004	0.004	0.000	0.000	0.000	0.000
112	A	109	LYS	1	0.925	0.954	28.466	0.140	0.140	0.000	0.000	0.000	0.000
113	A	110	ARG	1	0.929	0.973	31.401	0.168	0.168	0.000	0.000	0.000	0.000
114	A	111	GLU	-1	-0.864	-0.943	29.548	-0.165	-0.165	0.000	0.000	0.000	0.000
115	A	112	MET	0	-0.047	-0.009	29.776	0.001	0.001	0.000	0.000	0.000	0.000
116	A	113	ALA	0	0.022	0.010	32.370	0.007	0.007	0.000	0.000	0.000	0.000
117	A	114	GLY	0	0.023	0.018	35.255	0.007	0.007	0.000	0.000	0.000	0.000
118	A	115	LEU	0	-0.018	-0.021	31.259	0.006	0.006	0.000	0.000	0.000	0.000
119	A	116	LEU	0	0.029	0.007	34.983	0.006	0.006	0.000	0.000	0.000	0.000
120	A	117	GLU	-1	-0.801	-0.885	37.306	-0.081	-0.081	0.000	0.000	0.000	0.000
121	A	118	TRP	0	-0.058	-0.015	36.576	0.008	0.008	0.000	0.000	0.000	0.000
122	A	119	MET	0	-0.073	-0.037	35.317	0.001	0.001	0.000	0.000	0.000	0.000
123	A	120	ARG	1	0.839	0.901	39.324	0.085	0.085	0.000	0.000	0.000	0.000
124	A	121	GLY	0	0.031	0.024	42.584	0.004	0.004	0.000	0.000	0.000	0.000
125	A	122	TRP	0	-0.023	-0.036	40.284	0.007	0.007	0.000	0.000	0.000	0.000
126	A	123	ARG	1	0.843	0.947	42.611	0.066	0.066	0.000	0.000	0.000	0.000
127	A	124	GLU	-1	-1.019	-1.017	44.250	-0.058	-0.058	0.000	0.000	0.000	0.000
128	A	125	ALA	0	-0.019	0.016	46.784	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:PRO)