FMO DATABASE

FMODB ID: QY74Y

Calculation Name: 4B6I-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: 4B6I

Chain ID: A

ChEMBL ID:
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UniProt ID: J9PBR6

Base Structure: X-ray

Registration Date: 2023-06-21

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	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-734282.091042
FMO2-HF: Nuclear repulsion	694106.629878
FMO2-HF: Total energy	-40175.461164
FMO2-MP2: Total energy	-40290.991053

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:20:MET)

Summations of interaction energy for fragment #1(A:20: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.
-8.549	-2.288	2.287	-3.259	-5.29	0.006

Interaction energy analysis for fragmet #1(A:20:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.011

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	22	ASN	0	-0.014	-0.006	2.925	-3.461	-0.657	0.329	-1.391	-1.742	0.009
4	A	23	SER	0	-0.025	-0.009	2.533	-2.952	-1.338	1.551	-1.327	-1.838	-0.004
5	A	24	LEU	0	-0.024	-0.018	2.747	-1.758	-0.084	0.405	-0.513	-1.566	0.001
6	A	25	ASN	0	0.019	0.002	5.450	0.133	0.133	0.000	0.000	0.000	0.000
7	A	26	ALA	0	-0.047	-0.007	7.571	0.032	0.032	0.000	0.000	0.000	0.000
8	A	27	LEU	0	-0.059	-0.009	7.656	-0.052	-0.052	0.000	0.000	0.000	0.000
9	A	28	SER	0	0.036	0.014	10.758	0.003	0.003	0.000	0.000	0.000	0.000
10	A	29	GLN	0	0.068	0.011	12.988	-0.048	-0.048	0.000	0.000	0.000	0.000
11	A	30	GLU	-1	-0.867	-0.933	15.010	-0.073	-0.073	0.000	0.000	0.000	0.000
12	A	31	ALA	0	0.015	-0.002	12.558	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	32	LEU	0	-0.021	0.000	8.650	-0.071	-0.071	0.000	0.000	0.000	0.000
14	A	33	TYR	0	-0.017	-0.013	11.583	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	34	LYS	1	0.847	0.916	14.299	0.081	0.081	0.000	0.000	0.000	0.000
16	A	35	ASN	0	-0.001	0.012	8.711	0.041	0.041	0.000	0.000	0.000	0.000
17	A	36	TRP	0	-0.033	0.003	10.738	-0.050	-0.050	0.000	0.000	0.000	0.000
18	A	37	LEU	0	0.039	0.026	11.610	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	38	THR	0	-0.011	-0.008	12.630	0.008	0.008	0.000	0.000	0.000	0.000
20	A	39	SER	0	-0.043	-0.032	9.309	-0.039	-0.039	0.000	0.000	0.000	0.000
21	A	40	ARG	1	0.813	0.885	11.472	0.169	0.169	0.000	0.000	0.000	0.000
22	A	41	CYS	0	0.000	0.042	14.165	0.021	0.021	0.000	0.000	0.000	0.000
23	A	42	ILE	0	0.025	0.012	12.199	0.017	0.017	0.000	0.000	0.000	0.000
24	A	43	GLY	0	0.002	-0.002	14.200	0.015	0.015	0.000	0.000	0.000	0.000
25	A	44	LYS	1	0.845	0.921	15.010	0.135	0.135	0.000	0.000	0.000	0.000
26	A	45	SER	0	-0.031	-0.005	18.198	0.013	0.013	0.000	0.000	0.000	0.000
27	A	46	THR	0	-0.077	-0.016	15.751	0.007	0.007	0.000	0.000	0.000	0.000
28	A	47	ASP	-1	-0.878	-0.955	18.858	-0.137	-0.137	0.000	0.000	0.000	0.000
29	A	48	SER	0	0.002	0.018	17.242	0.005	0.005	0.000	0.000	0.000	0.000
30	A	49	GLU	-1	-0.846	-0.941	16.637	-0.141	-0.141	0.000	0.000	0.000	0.000
31	A	50	ARG	1	0.908	0.946	13.110	0.175	0.175	0.000	0.000	0.000	0.000
32	A	51	THR	0	0.028	0.000	12.509	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	52	LYS	1	0.933	0.993	12.293	0.110	0.110	0.000	0.000	0.000	0.000
34	A	53	GLN	0	-0.009	-0.020	11.888	-0.025	-0.025	0.000	0.000	0.000	0.000
35	A	54	ASP	-1	-0.995	-0.980	8.123	-0.743	-0.743	0.000	0.000	0.000	0.000
36	A	55	ALA	0	0.054	0.024	7.687	-0.133	-0.133	0.000	0.000	0.000	0.000
37	A	56	PHE	0	-0.016	-0.022	9.379	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	57	ARG	1	0.944	0.970	5.803	0.424	0.424	0.000	0.000	0.000	0.000
39	A	58	SER	0	0.001	0.005	4.850	-0.088	-0.088	0.000	0.000	0.000	0.000
40	A	59	ALA	0	0.001	-0.010	5.885	0.074	0.074	0.000	0.000	0.000	0.000
41	A	60	SER	0	-0.057	-0.034	8.169	0.057	0.057	0.000	0.000	0.000	0.000
42	A	61	ALA	0	0.017	0.018	4.405	-0.061	0.108	0.002	-0.028	-0.144	0.000
43	A	62	TYR	0	-0.011	-0.006	6.262	-0.069	-0.069	0.000	0.000	0.000	0.000
44	A	63	LEU	0	-0.038	-0.018	8.137	0.045	0.045	0.000	0.000	0.000	0.000
45	A	64	GLU	-1	-0.966	-0.980	9.232	0.261	0.261	0.000	0.000	0.000	0.000
46	A	65	LEU	0	0.007	0.009	6.426	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	66	SER	0	-0.037	-0.006	10.753	0.008	0.008	0.000	0.000	0.000	0.000
48	A	67	LYS	1	0.909	0.944	13.702	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	68	LEU	0	-0.050	-0.009	16.898	0.007	0.007	0.000	0.000	0.000	0.000
50	A	69	PRO	0	0.033	0.017	18.863	0.001	0.001	0.000	0.000	0.000	0.000
51	A	70	MET	0	0.028	-0.005	19.971	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	71	ASP	-1	-0.783	-0.888	21.147	-0.045	-0.045	0.000	0.000	0.000	0.000
53	A	72	ALA	0	-0.030	-0.001	19.695	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	73	PHE	0	0.013	-0.017	14.378	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	74	GLU	-1	-0.907	-0.944	19.004	-0.049	-0.049	0.000	0.000	0.000	0.000
56	A	75	GLN	0	-0.042	-0.028	22.083	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	76	GLY	0	0.013	-0.002	19.313	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	77	GLU	-1	-0.768	-0.878	17.703	-0.140	-0.140	0.000	0.000	0.000	0.000
59	A	78	LYS	1	0.903	0.960	19.811	0.056	0.056	0.000	0.000	0.000	0.000
60	A	79	LEU	0	0.039	0.042	21.078	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	80	ALA	0	0.017	0.002	17.571	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	81	GLU	-1	-0.904	-0.969	19.498	-0.097	-0.097	0.000	0.000	0.000	0.000
63	A	82	GLN	0	-0.034	-0.011	21.886	0.002	0.002	0.000	0.000	0.000	0.000
64	A	83	TYR	0	-0.063	-0.055	21.021	0.004	0.004	0.000	0.000	0.000	0.000
65	A	84	ALA	0	-0.024	-0.024	19.994	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	85	ASN	0	-0.060	-0.026	21.526	0.001	0.001	0.000	0.000	0.000	0.000
67	A	86	LYS	1	0.892	0.979	24.789	0.091	0.091	0.000	0.000	0.000	0.000
68	A	87	ASN	0	-0.045	-0.017	25.606	0.000	0.000	0.000	0.000	0.000	0.000
69	A	88	SER	0	-0.034	-0.065	26.014	0.010	0.010	0.000	0.000	0.000	0.000
70	A	89	GLN	0	-0.039	-0.017	28.020	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	90	GLY	0	0.010	0.017	30.138	0.001	0.001	0.000	0.000	0.000	0.000
72	A	91	SER	0	-0.019	-0.023	30.932	0.004	0.004	0.000	0.000	0.000	0.000
73	A	92	VAL	0	-0.056	-0.010	30.321	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	93	GLN	0	0.029	0.000	31.569	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	94	GLY	0	0.032	0.016	28.930	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	95	THR	0	-0.028	-0.010	24.230	0.002	0.002	0.000	0.000	0.000	0.000
77	A	96	TYR	0	0.041	0.013	23.821	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	97	HIS	0	0.076	0.027	20.479	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	98	THR	0	-0.002	-0.001	16.491	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	99	LEU	0	0.021	0.023	18.369	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	100	ASP	-1	-0.754	-0.847	20.811	-0.102	-0.102	0.000	0.000	0.000	0.000
82	A	102	LEU	0	0.023	0.001	14.410	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	103	SER	0	-0.075	-0.050	17.412	0.010	0.010	0.000	0.000	0.000	0.000
84	A	104	LEU	0	0.035	0.008	17.176	0.013	0.013	0.000	0.000	0.000	0.000
85	A	105	GLN	0	-0.071	-0.043	12.791	0.024	0.024	0.000	0.000	0.000	0.000
86	A	106	ASN	0	-0.065	-0.036	17.552	0.021	0.021	0.000	0.000	0.000	0.000
87	A	107	ALA	0	0.015	0.036	21.110	0.011	0.011	0.000	0.000	0.000	0.000
88	A	108	SER	0	0.066	0.026	23.029	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	109	GLU	-1	-0.915	-0.969	24.671	-0.061	-0.061	0.000	0.000	0.000	0.000
90	A	110	ALA	0	-0.007	-0.008	19.668	0.001	0.001	0.000	0.000	0.000	0.000
91	A	111	GLU	-1	-0.829	-0.908	21.757	-0.061	-0.061	0.000	0.000	0.000	0.000
92	A	112	THR	0	-0.012	0.003	23.045	0.006	0.006	0.000	0.000	0.000	0.000
93	A	113	ILE	0	-0.035	-0.011	22.067	0.007	0.007	0.000	0.000	0.000	0.000
94	A	114	PHE	0	0.028	0.004	17.900	0.004	0.004	0.000	0.000	0.000	0.000
95	A	115	GLU	-1	-0.946	-0.988	21.777	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	116	ARG	1	0.870	0.954	24.967	0.045	0.045	0.000	0.000	0.000	0.000
97	A	117	TYR	0	-0.072	-0.051	22.628	0.004	0.004	0.000	0.000	0.000	0.000
98	A	118	SER	0	-0.031	0.003	21.317	0.006	0.006	0.000	0.000	0.000	0.000
99	A	119	LYS	1	0.945	0.982	22.616	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:MET)