FMO DATABASE

FMODB ID: 49RKN

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	OptAll
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	-736600.442614
FMO2-HF: Nuclear repulsion	696423.89542
FMO2-HF: Total energy	-40176.547195
FMO2-MP2: Total energy	-40292.04615

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.
-4.818	0.584	2.792	-2.673	-5.52	-0.003

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 : 0.006 / q_NPA : -0.007

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	-0.051	-0.037	3.216	-0.036	1.886	0.021	-0.767	-1.177	0.002
4	A	23	SER	0	-0.074	-0.045	2.360	-2.631	-0.780	1.112	-1.189	-1.774	-0.003
5	A	24	LEU	0	0.019	0.001	2.397	-1.404	-0.311	1.478	-0.577	-1.994	-0.001
6	A	25	ASN	0	-0.031	-0.044	5.756	0.582	0.582	0.000	0.000	0.000	0.000
7	A	26	ALA	0	-0.030	0.006	7.771	0.158	0.158	0.000	0.000	0.000	0.000
8	A	27	LEU	0	-0.047	-0.004	7.637	0.067	0.067	0.000	0.000	0.000	0.000
9	A	28	SER	0	0.034	0.017	10.837	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	29	GLN	0	0.036	-0.008	13.484	-0.052	-0.052	0.000	0.000	0.000	0.000
11	A	30	GLU	-1	-0.862	-0.913	14.976	-0.237	-0.237	0.000	0.000	0.000	0.000
12	A	31	ALA	0	0.028	0.013	12.721	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	32	LEU	0	-0.023	-0.004	8.699	-0.079	-0.079	0.000	0.000	0.000	0.000
14	A	33	TYR	0	-0.028	-0.029	11.281	-0.048	-0.048	0.000	0.000	0.000	0.000
15	A	34	LYS	1	0.794	0.880	14.045	0.214	0.214	0.000	0.000	0.000	0.000
16	A	35	ASN	0	0.020	0.020	8.731	0.138	0.138	0.000	0.000	0.000	0.000
17	A	36	TRP	0	-0.010	0.015	10.445	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	37	LEU	0	0.005	0.012	11.356	0.037	0.037	0.000	0.000	0.000	0.000
19	A	38	THR	0	-0.019	-0.014	12.378	0.032	0.032	0.000	0.000	0.000	0.000
20	A	39	SER	0	-0.053	-0.042	9.210	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	40	ARG	1	0.810	0.871	11.377	0.407	0.407	0.000	0.000	0.000	0.000
22	A	41	CYS	0	0.017	0.030	14.047	0.044	0.044	0.000	0.000	0.000	0.000
23	A	42	ILE	0	0.031	0.020	12.292	0.039	0.039	0.000	0.000	0.000	0.000
24	A	43	GLY	0	0.003	0.004	13.931	0.037	0.037	0.000	0.000	0.000	0.000
25	A	44	LYS	1	0.735	0.840	14.760	0.242	0.242	0.000	0.000	0.000	0.000
26	A	45	SER	0	-0.026	-0.012	18.093	0.023	0.023	0.000	0.000	0.000	0.000
27	A	46	THR	0	-0.087	-0.034	15.291	0.021	0.021	0.000	0.000	0.000	0.000
28	A	47	ASP	-1	-0.817	-0.918	18.641	-0.076	-0.076	0.000	0.000	0.000	0.000
29	A	48	SER	0	-0.031	0.008	16.381	0.013	0.013	0.000	0.000	0.000	0.000
30	A	49	GLU	-1	-0.777	-0.903	16.298	-0.128	-0.128	0.000	0.000	0.000	0.000
31	A	50	ARG	1	0.916	0.948	13.830	-0.098	-0.098	0.000	0.000	0.000	0.000
32	A	51	THR	0	0.032	0.014	12.191	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	52	LYS	1	0.852	0.941	11.849	0.078	0.078	0.000	0.000	0.000	0.000
34	A	53	GLN	0	-0.014	-0.029	11.669	-0.087	-0.087	0.000	0.000	0.000	0.000
35	A	54	ASP	-1	-0.864	-0.910	7.376	-0.266	-0.266	0.000	0.000	0.000	0.000
36	A	55	ALA	0	0.022	0.024	7.160	-0.258	-0.258	0.000	0.000	0.000	0.000
37	A	56	PHE	0	0.004	-0.012	9.050	-0.121	-0.121	0.000	0.000	0.000	0.000
38	A	57	ARG	1	0.833	0.920	5.173	0.137	0.137	0.000	0.000	0.000	0.000
39	A	58	SER	0	-0.009	-0.005	4.440	-0.484	-0.402	-0.001	-0.005	-0.075	0.000
40	A	59	ALA	0	-0.002	-0.012	5.471	-0.143	-0.143	0.000	0.000	0.000	0.000
41	A	60	SER	0	-0.046	-0.034	7.500	0.039	0.039	0.000	0.000	0.000	0.000
42	A	61	ALA	0	0.004	0.006	2.829	-0.334	0.036	0.183	-0.131	-0.422	-0.001
43	A	62	TYR	0	-0.015	-0.015	4.844	-0.237	-0.153	-0.001	-0.004	-0.078	0.000
44	A	63	LEU	0	-0.038	-0.015	7.340	0.177	0.177	0.000	0.000	0.000	0.000
45	A	64	GLU	-1	-0.955	-0.971	8.030	-0.580	-0.580	0.000	0.000	0.000	0.000
46	A	65	LEU	0	0.018	0.017	6.462	0.101	0.101	0.000	0.000	0.000	0.000
47	A	66	SER	0	-0.028	-0.009	10.564	0.133	0.133	0.000	0.000	0.000	0.000
48	A	67	LYS	1	0.865	0.918	13.220	0.501	0.501	0.000	0.000	0.000	0.000
49	A	68	LEU	0	-0.025	0.018	16.373	0.043	0.043	0.000	0.000	0.000	0.000
50	A	69	PRO	0	0.005	0.006	18.432	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	70	MET	0	0.003	-0.002	18.883	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	71	ASP	-1	-0.729	-0.829	20.215	-0.173	-0.173	0.000	0.000	0.000	0.000
53	A	72	ALA	0	0.009	0.011	19.228	0.004	0.004	0.000	0.000	0.000	0.000
54	A	73	PHE	0	0.028	0.000	13.561	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	74	GLU	-1	-0.906	-0.942	18.225	-0.184	-0.184	0.000	0.000	0.000	0.000
56	A	75	GLN	0	-0.037	-0.040	21.313	0.016	0.016	0.000	0.000	0.000	0.000
57	A	76	GLY	0	0.038	0.021	18.782	0.007	0.007	0.000	0.000	0.000	0.000
58	A	77	GLU	-1	-0.759	-0.859	17.291	-0.280	-0.280	0.000	0.000	0.000	0.000
59	A	78	LYS	1	0.878	0.935	19.236	0.158	0.158	0.000	0.000	0.000	0.000
60	A	79	LEU	0	0.013	0.034	20.950	0.011	0.011	0.000	0.000	0.000	0.000
61	A	80	ALA	0	0.022	0.001	17.403	0.007	0.007	0.000	0.000	0.000	0.000
62	A	81	GLU	-1	-0.852	-0.919	19.365	-0.159	-0.159	0.000	0.000	0.000	0.000
63	A	82	GLN	0	-0.066	-0.031	21.737	0.015	0.015	0.000	0.000	0.000	0.000
64	A	83	TYR	0	-0.093	-0.084	20.954	0.012	0.012	0.000	0.000	0.000	0.000
65	A	84	ALA	0	-0.010	-0.014	19.761	0.009	0.009	0.000	0.000	0.000	0.000
66	A	85	ASN	0	-0.089	-0.056	21.583	0.022	0.022	0.000	0.000	0.000	0.000
67	A	86	LYS	1	0.861	0.947	24.653	0.126	0.126	0.000	0.000	0.000	0.000
68	A	87	ASN	0	-0.051	-0.016	25.455	0.009	0.009	0.000	0.000	0.000	0.000
69	A	88	SER	0	0.009	-0.020	25.632	0.012	0.012	0.000	0.000	0.000	0.000
70	A	89	GLN	0	-0.057	-0.038	27.448	0.007	0.007	0.000	0.000	0.000	0.000
71	A	90	GLY	0	0.044	0.017	29.944	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	91	SER	0	-0.040	-0.018	30.830	0.001	0.001	0.000	0.000	0.000	0.000
73	A	92	VAL	0	-0.017	-0.018	30.239	0.005	0.005	0.000	0.000	0.000	0.000
74	A	93	GLN	0	0.013	0.016	31.142	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	94	GLY	0	0.029	0.011	28.468	0.004	0.004	0.000	0.000	0.000	0.000
76	A	95	THR	0	-0.004	0.008	24.437	0.001	0.001	0.000	0.000	0.000	0.000
77	A	96	TYR	0	-0.038	-0.019	23.688	0.001	0.001	0.000	0.000	0.000	0.000
78	A	97	HIS	0	0.062	0.017	20.460	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	98	THR	0	0.011	-0.002	16.333	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	99	LEU	0	0.005	0.013	18.217	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	100	ASP	-1	-0.746	-0.829	20.735	-0.120	-0.120	0.000	0.000	0.000	0.000
82	A	102	LEU	0	0.020	0.013	14.416	-0.037	-0.037	0.000	0.000	0.000	0.000
83	A	103	SER	0	-0.065	-0.051	17.320	0.002	0.002	0.000	0.000	0.000	0.000
84	A	104	LEU	0	0.017	0.004	17.282	0.005	0.005	0.000	0.000	0.000	0.000
85	A	105	GLN	0	-0.046	-0.037	12.603	0.009	0.009	0.000	0.000	0.000	0.000
86	A	106	ASN	0	-0.081	-0.035	17.619	0.015	0.015	0.000	0.000	0.000	0.000
87	A	107	ALA	0	0.051	0.051	21.242	0.018	0.018	0.000	0.000	0.000	0.000
88	A	108	SER	0	0.084	0.034	23.075	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	109	GLU	-1	-0.829	-0.880	24.750	-0.134	-0.134	0.000	0.000	0.000	0.000
90	A	110	ALA	0	0.041	0.012	19.800	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	111	GLU	-1	-0.834	-0.915	21.555	-0.171	-0.171	0.000	0.000	0.000	0.000
92	A	112	THR	0	0.005	-0.008	22.896	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	113	ILE	0	-0.086	-0.031	21.666	0.010	0.010	0.000	0.000	0.000	0.000
94	A	114	PHE	0	0.034	0.010	17.494	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	115	GLU	-1	-0.902	-0.947	21.336	-0.130	-0.130	0.000	0.000	0.000	0.000
96	A	116	ARG	1	0.840	0.918	24.475	0.153	0.153	0.000	0.000	0.000	0.000
97	A	117	TYR	0	-0.073	-0.060	22.035	0.012	0.012	0.000	0.000	0.000	0.000
98	A	118	SER	0	-0.017	-0.021	20.758	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	119	LYS	1	0.920	0.973	22.631	0.132	0.132	0.000	0.000	0.000	0.000

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