FMO DATABASE

FMODB ID: 393YL

Calculation Name: 5ANP-B-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: 5ANP

Chain ID: B

ChEMBL ID:
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UniProt ID: G2EA44

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	144
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1335541.99029
FMO2-HF: Nuclear repulsion	1280694.350445
FMO2-HF: Total energy	-54847.639845
FMO2-MP2: Total energy	-55011.332984

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:35:PHE)

Summations of interaction energy for fragment #1(B:35:PHE)

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.
-35.951	-22.717	25.776	-12.556	-26.453	-0.065

Interaction energy analysis for fragmet #1(B:35:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.021

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	37	ILE	0	0.030	0.026	2.790	-3.539	0.316	1.648	-1.685	-3.818	-0.003
4	B	38	PRO	0	0.012	0.008	2.258	0.981	1.365	0.687	0.051	-1.123	-0.001
5	B	39	GLU	-1	-0.952	-0.963	5.395	-0.306	-0.253	-0.001	-0.001	-0.050	0.000
6	B	40	VAL	0	0.016	0.018	8.945	-0.061	-0.061	0.000	0.000	0.000	0.000
7	B	41	PRO	0	-0.004	0.003	9.775	0.087	0.087	0.000	0.000	0.000	0.000
8	B	42	LYS	1	0.809	0.890	12.648	0.105	0.105	0.000	0.000	0.000	0.000
9	B	43	GLU	-1	-0.828	-0.900	16.319	-0.103	-0.103	0.000	0.000	0.000	0.000
10	B	44	GLN	0	-0.028	-0.014	13.466	0.011	0.011	0.000	0.000	0.000	0.000
11	B	45	THR	0	-0.048	-0.026	15.300	0.005	0.005	0.000	0.000	0.000	0.000
12	B	46	SER	0	0.027	0.000	14.889	-0.029	-0.029	0.000	0.000	0.000	0.000
13	B	47	VAL	0	-0.013	-0.003	13.245	-0.006	-0.006	0.000	0.000	0.000	0.000
14	B	48	TYR	0	-0.039	-0.034	8.753	-0.011	-0.011	0.000	0.000	0.000	0.000
15	B	49	ASP	-1	-0.811	-0.926	8.981	0.034	0.034	0.000	0.000	0.000	0.000
16	B	50	TYR	0	-0.025	-0.015	4.746	-0.265	-0.123	-0.001	-0.003	-0.138	0.000
17	B	51	ALA	0	-0.059	-0.045	6.500	0.007	0.007	0.000	0.000	0.000	0.000
18	B	52	GLU	-1	-0.974	-0.972	8.653	0.106	0.106	0.000	0.000	0.000	0.000
19	B	53	LEU	0	-0.041	-0.013	11.829	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	54	LEU	0	-0.031	-0.015	13.508	-0.008	-0.008	0.000	0.000	0.000	0.000
21	B	55	SER	0	-0.018	-0.045	15.929	0.005	0.005	0.000	0.000	0.000	0.000
22	B	56	ALA	0	0.024	-0.009	18.563	-0.008	-0.008	0.000	0.000	0.000	0.000
23	B	57	ALA	0	0.009	0.009	19.772	-0.008	-0.008	0.000	0.000	0.000	0.000
24	B	58	GLU	-1	-0.797	-0.852	19.042	-0.035	-0.035	0.000	0.000	0.000	0.000
25	B	59	LYS	1	0.865	0.934	13.672	0.092	0.092	0.000	0.000	0.000	0.000
26	B	60	ALA	0	0.016	0.004	17.831	-0.011	-0.011	0.000	0.000	0.000	0.000
27	B	61	SER	0	-0.031	-0.023	21.038	-0.005	-0.005	0.000	0.000	0.000	0.000
28	B	62	LEU	0	0.026	0.013	15.838	-0.005	-0.005	0.000	0.000	0.000	0.000
29	B	63	GLU	-1	-0.707	-0.827	16.517	-0.146	-0.146	0.000	0.000	0.000	0.000
30	B	64	ASN	0	-0.053	-0.032	19.665	-0.008	-0.008	0.000	0.000	0.000	0.000
31	B	65	LYS	1	0.744	0.865	21.936	0.089	0.089	0.000	0.000	0.000	0.000
32	B	66	LEU	0	0.023	0.003	16.422	-0.003	-0.003	0.000	0.000	0.000	0.000
33	B	67	ILE	0	0.020	0.030	20.469	-0.009	-0.009	0.000	0.000	0.000	0.000
34	B	68	LYS	1	0.928	0.980	22.350	0.093	0.093	0.000	0.000	0.000	0.000
35	B	69	TYR	0	-0.044	-0.050	23.202	0.007	0.007	0.000	0.000	0.000	0.000
36	B	70	SER	0	-0.002	0.021	20.877	-0.011	-0.011	0.000	0.000	0.000	0.000
37	B	71	ASP	-1	-0.887	-0.944	23.196	-0.126	-0.126	0.000	0.000	0.000	0.000
38	B	72	THR	0	-0.133	-0.086	26.494	0.005	0.005	0.000	0.000	0.000	0.000
39	B	73	THR	0	-0.025	-0.022	25.221	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	74	SER	0	-0.038	-0.004	26.477	-0.003	-0.003	0.000	0.000	0.000	0.000
41	B	75	THR	0	-0.032	-0.016	21.720	-0.013	-0.013	0.000	0.000	0.000	0.000
42	B	76	GLN	0	0.008	-0.005	16.342	0.004	0.004	0.000	0.000	0.000	0.000
43	B	77	ILE	0	-0.022	-0.006	17.572	-0.033	-0.033	0.000	0.000	0.000	0.000
44	B	78	VAL	0	-0.013	-0.010	11.830	0.017	0.017	0.000	0.000	0.000	0.000
45	B	79	VAL	0	-0.014	0.001	12.117	-0.012	-0.012	0.000	0.000	0.000	0.000
46	B	80	VAL	0	0.015	0.012	5.909	0.016	0.016	0.000	0.000	0.000	0.000
47	B	81	ILE	0	-0.003	-0.001	8.054	0.054	0.054	0.000	0.000	0.000	0.000
48	B	82	ILE	0	0.021	0.014	2.745	-2.766	-0.638	1.595	-0.925	-2.798	0.012
49	B	83	PRO	0	0.026	0.011	3.610	-0.418	-0.136	0.003	-0.040	-0.245	0.000
50	B	84	SER	0	-0.047	-0.051	3.607	-0.095	0.168	0.000	-0.049	-0.214	0.000
51	B	85	THR	0	0.024	-0.006	2.557	-2.252	-0.376	2.153	-1.280	-2.749	-0.008
52	B	86	ASN	0	-0.057	-0.040	2.507	-8.023	-4.893	3.225	-1.775	-4.579	-0.019
53	B	87	GLY	0	0.017	0.015	4.249	0.588	0.701	-0.001	-0.013	-0.099	0.000
54	B	88	GLU	-1	-0.871	-0.930	1.898	-16.964	-18.834	11.333	-4.811	-4.651	-0.051
55	B	89	ASN	0	0.015	0.003	4.605	0.762	0.803	-0.001	-0.010	-0.031	0.000
56	B	90	ILE	0	0.036	0.012	6.500	-0.325	-0.325	0.000	0.000	0.000	0.000
57	B	91	ASN	0	-0.017	-0.006	7.491	0.121	0.121	0.000	0.000	0.000	0.000
58	B	92	TYR	0	-0.003	0.005	7.684	0.142	0.142	0.000	0.000	0.000	0.000
59	B	93	LEU	0	0.015	0.025	2.311	-1.697	-0.152	2.804	-1.097	-3.252	0.003
60	B	94	GLY	0	-0.018	-0.016	5.372	0.225	0.248	-0.001	0.000	-0.021	0.000
61	B	95	ALA	0	0.033	0.025	8.613	0.089	0.089	0.000	0.000	0.000	0.000
62	B	96	GLN	0	-0.027	-0.026	6.625	0.066	0.066	0.000	0.000	0.000	0.000
63	B	97	TRP	0	-0.048	-0.035	2.600	-2.260	-0.991	2.333	-0.918	-2.685	0.002
64	B	98	GLY	0	0.022	0.007	7.232	0.221	0.221	0.000	0.000	0.000	0.000
65	B	99	GLU	-1	-0.867	-0.926	11.006	-0.827	-0.827	0.000	0.000	0.000	0.000
66	B	100	LYS	1	0.780	0.884	7.016	1.199	1.199	0.000	0.000	0.000	0.000
67	B	101	TRP	0	-0.051	-0.053	6.595	0.146	0.146	0.000	0.000	0.000	0.000
68	B	102	GLY	0	-0.007	0.017	11.633	0.094	0.094	0.000	0.000	0.000	0.000
69	B	103	ILE	0	-0.045	-0.018	10.738	0.049	0.049	0.000	0.000	0.000	0.000
70	B	104	GLY	0	0.106	0.042	14.948	-0.020	-0.020	0.000	0.000	0.000	0.000
71	B	105	GLN	0	-0.031	0.001	18.592	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	106	ALA	0	-0.021	-0.020	20.311	0.027	0.027	0.000	0.000	0.000	0.000
73	B	107	LYS	1	0.847	0.914	21.353	0.150	0.150	0.000	0.000	0.000	0.000
74	B	108	GLU	-1	-0.874	-0.952	23.274	-0.205	-0.205	0.000	0.000	0.000	0.000
75	B	109	ASP	-1	-0.880	-0.923	18.557	-0.399	-0.399	0.000	0.000	0.000	0.000
76	B	110	ASN	0	0.020	0.007	21.035	-0.028	-0.028	0.000	0.000	0.000	0.000
77	B	111	GLY	0	0.060	0.029	17.319	0.017	0.017	0.000	0.000	0.000	0.000
78	B	112	VAL	0	-0.019	-0.022	16.960	-0.006	-0.006	0.000	0.000	0.000	0.000
79	B	113	LEU	0	-0.022	0.006	8.766	0.026	0.026	0.000	0.000	0.000	0.000
80	B	114	ILE	0	-0.006	-0.001	13.157	-0.030	-0.030	0.000	0.000	0.000	0.000
81	B	115	ILE	0	0.017	0.000	5.801	0.034	0.034	0.000	0.000	0.000	0.000
82	B	116	LEU	0	-0.018	-0.011	9.386	-0.068	-0.068	0.000	0.000	0.000	0.000
83	B	117	ALA	0	0.030	0.016	6.528	0.172	0.172	0.000	0.000	0.000	0.000
84	B	118	LEU	0	0.034	0.016	7.571	-0.118	-0.118	0.000	0.000	0.000	0.000
85	B	119	ASN	0	-0.042	-0.042	8.240	-0.008	-0.008	0.000	0.000	0.000	0.000
86	B	120	ASP	-1	-0.771	-0.854	6.839	-0.540	-0.540	0.000	0.000	0.000	0.000
87	B	121	LYS	1	0.788	0.903	9.955	0.044	0.044	0.000	0.000	0.000	0.000
88	B	122	ARG	1	0.847	0.925	9.707	0.357	0.357	0.000	0.000	0.000	0.000
89	B	123	ILE	0	0.028	-0.005	10.786	0.061	0.061	0.000	0.000	0.000	0.000
90	B	124	ALA	0	-0.010	0.007	10.950	-0.042	-0.042	0.000	0.000	0.000	0.000
91	B	125	ILE	0	0.014	-0.008	12.942	0.044	0.044	0.000	0.000	0.000	0.000
92	B	126	ASN	0	-0.004	0.009	12.052	-0.053	-0.053	0.000	0.000	0.000	0.000
93	B	127	THR	0	-0.034	-0.020	14.153	-0.003	-0.003	0.000	0.000	0.000	0.000
94	B	128	GLY	0	0.055	0.050	17.006	-0.044	-0.044	0.000	0.000	0.000	0.000
95	B	129	TYR	0	-0.004	-0.021	18.743	0.043	0.043	0.000	0.000	0.000	0.000
96	B	130	GLY	0	0.003	0.005	21.797	0.023	0.023	0.000	0.000	0.000	0.000
97	B	131	VAL	0	-0.063	-0.036	20.815	0.023	0.023	0.000	0.000	0.000	0.000
98	B	132	GLU	-1	-0.962	-0.972	21.169	-0.281	-0.281	0.000	0.000	0.000	0.000
99	B	133	HIS	0	-0.063	-0.049	22.616	0.016	0.016	0.000	0.000	0.000	0.000
100	B	134	LEU	0	-0.024	0.006	25.670	0.014	0.014	0.000	0.000	0.000	0.000
101	B	135	LEU	0	-0.014	-0.009	20.267	0.008	0.008	0.000	0.000	0.000	0.000
102	B	136	THR	0	0.050	0.024	21.494	-0.029	-0.029	0.000	0.000	0.000	0.000
103	B	137	ASP	-1	-0.774	-0.888	18.039	-0.358	-0.358	0.000	0.000	0.000	0.000
104	B	138	ALA	0	-0.044	-0.028	20.356	0.001	0.001	0.000	0.000	0.000	0.000
105	B	139	MET	0	0.011	0.018	23.118	0.012	0.012	0.000	0.000	0.000	0.000
106	B	140	SER	0	0.062	0.025	18.083	0.021	0.021	0.000	0.000	0.000	0.000
107	B	141	LYS	1	0.816	0.895	18.534	0.318	0.318	0.000	0.000	0.000	0.000
108	B	142	ARG	1	0.921	0.971	20.212	0.154	0.154	0.000	0.000	0.000	0.000
109	B	143	ILE	0	0.050	0.037	20.669	0.013	0.013	0.000	0.000	0.000	0.000
110	B	144	ILE	0	0.004	-0.004	15.941	0.015	0.015	0.000	0.000	0.000	0.000
111	B	145	GLU	-1	-0.958	-0.970	19.756	-0.132	-0.132	0.000	0.000	0.000	0.000
112	B	146	LEU	0	-0.038	-0.030	22.435	0.016	0.016	0.000	0.000	0.000	0.000
113	B	147	ASP	-1	-0.775	-0.863	23.302	-0.114	-0.114	0.000	0.000	0.000	0.000
114	B	148	ILE	0	-0.014	0.015	17.133	0.008	0.008	0.000	0.000	0.000	0.000
115	B	149	THR	0	-0.033	-0.032	19.425	0.014	0.014	0.000	0.000	0.000	0.000
116	B	150	PRO	0	-0.054	-0.037	20.398	0.013	0.013	0.000	0.000	0.000	0.000
117	B	151	PHE	0	0.049	0.031	21.196	0.011	0.011	0.000	0.000	0.000	0.000
118	B	152	PHE	0	0.045	0.014	14.608	0.012	0.012	0.000	0.000	0.000	0.000
119	B	153	LYS	1	0.928	0.970	19.194	0.111	0.111	0.000	0.000	0.000	0.000
120	B	154	ARG	1	0.809	0.915	21.889	0.071	0.071	0.000	0.000	0.000	0.000
121	B	155	LYS	1	0.827	0.913	19.887	0.036	0.036	0.000	0.000	0.000	0.000
122	B	156	ASP	-1	-0.843	-0.903	20.653	-0.048	-0.048	0.000	0.000	0.000	0.000
123	B	157	TYR	0	0.041	0.008	14.420	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	158	PRO	0	0.056	0.030	17.356	-0.009	-0.009	0.000	0.000	0.000	0.000
125	B	159	GLY	0	0.070	0.041	18.448	-0.008	-0.008	0.000	0.000	0.000	0.000
126	B	160	GLY	0	-0.018	-0.020	19.211	-0.007	-0.007	0.000	0.000	0.000	0.000
127	B	161	LEU	0	-0.022	-0.012	13.531	-0.013	-0.013	0.000	0.000	0.000	0.000
128	B	162	ASP	-1	-0.883	-0.927	17.652	-0.097	-0.097	0.000	0.000	0.000	0.000
129	B	163	ARG	1	0.749	0.828	20.864	0.103	0.103	0.000	0.000	0.000	0.000
130	B	164	GLY	0	0.025	0.002	19.548	-0.006	-0.006	0.000	0.000	0.000	0.000
131	B	165	ALA	0	0.008	0.006	19.751	-0.012	-0.012	0.000	0.000	0.000	0.000
132	B	166	ASP	-1	-0.817	-0.875	21.193	-0.101	-0.101	0.000	0.000	0.000	0.000
133	B	167	ALA	0	-0.012	-0.001	23.441	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	168	ILE	0	0.011	-0.002	18.696	-0.006	-0.006	0.000	0.000	0.000	0.000
135	B	169	PHE	0	0.019	0.009	23.125	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	170	GLU	-1	-0.768	-0.844	25.717	-0.105	-0.105	0.000	0.000	0.000	0.000
137	B	171	VAL	0	-0.044	-0.024	25.065	0.003	0.003	0.000	0.000	0.000	0.000
138	B	172	LEU	0	-0.061	-0.026	22.685	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	173	THR	0	-0.054	-0.042	27.149	0.007	0.007	0.000	0.000	0.000	0.000
140	B	174	GLY	0	-0.026	0.000	30.550	0.007	0.007	0.000	0.000	0.000	0.000
141	B	175	GLU	-1	-0.927	-0.961	31.931	-0.084	-0.084	0.000	0.000	0.000	0.000
142	B	176	TYR	0	-0.078	-0.049	26.369	0.002	0.002	0.000	0.000	0.000	0.000
143	B	177	GLN	0	-0.005	-0.019	30.735	0.001	0.001	0.000	0.000	0.000	0.000
144	B	178	GLY	0	-0.066	-0.015	29.790	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:35:PHE)