FMO DATABASE

FMODB ID: 6N5QZ

Calculation Name: 3WOB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WOB

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0A8

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptHSide
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	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1170049.047075
FMO2-HF: Nuclear repulsion	1119986.795408
FMO2-HF: Total energy	-50062.251667
FMO2-MP2: Total energy	-50212.517656

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:18:GLY)

Summations of interaction energy for fragment #1(A:18:GLY)

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.
11.994	-2.188	4.835	13.392	-4.045	-0.035

Interaction energy analysis for fragmet #1(A:18:GLY)

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 : 0.031

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	20	MET	0	-0.024	-0.021	2.423	14.965	-0.690	-0.276	16.962	-1.032	-0.018
4	A	21	PHE	0	0.021	0.014	4.324	-0.250	-0.189	-0.001	-0.012	-0.047	0.000
5	A	22	GLY	0	0.026	-0.007	8.154	0.301	0.301	0.000	0.000	0.000	0.000
6	A	23	ASN	0	-0.077	-0.043	11.049	-0.039	-0.039	0.000	0.000	0.000	0.000
7	A	24	GLY	0	0.044	0.028	11.519	0.047	0.047	0.000	0.000	0.000	0.000
8	A	25	LYS	1	0.935	0.971	12.441	-0.059	-0.059	0.000	0.000	0.000	0.000
9	A	26	GLY	0	0.007	0.007	15.639	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	27	SER	0	0.026	0.018	15.916	0.032	0.032	0.000	0.000	0.000	0.000
11	A	28	TYR	0	0.033	0.009	7.597	-0.108	-0.108	0.000	0.000	0.000	0.000
12	A	29	PHE	0	-0.032	-0.010	12.028	-0.061	-0.061	0.000	0.000	0.000	0.000
13	A	30	ILE	0	0.014	-0.013	8.685	0.187	0.187	0.000	0.000	0.000	0.000
14	A	31	THR	0	-0.027	0.000	11.358	-0.226	-0.226	0.000	0.000	0.000	0.000
15	A	32	SER	0	-0.025	-0.037	10.240	0.199	0.199	0.000	0.000	0.000	0.000
16	A	33	LYS	1	0.925	0.973	12.597	-0.612	-0.612	0.000	0.000	0.000	0.000
17	A	34	ASP	-1	-0.926	-0.961	14.766	0.548	0.548	0.000	0.000	0.000	0.000
18	A	35	ASN	0	-0.073	-0.031	17.854	-0.036	-0.036	0.000	0.000	0.000	0.000
19	A	36	GLU	-1	-0.753	-0.841	19.139	0.229	0.229	0.000	0.000	0.000	0.000
20	A	37	THR	0	-0.127	-0.086	19.923	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	38	GLY	0	-0.002	-0.015	15.936	0.048	0.048	0.000	0.000	0.000	0.000
22	A	39	ILE	0	-0.006	-0.008	11.788	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	40	THR	0	0.003	0.009	16.013	-0.050	-0.050	0.000	0.000	0.000	0.000
24	A	41	GLY	0	-0.012	-0.011	18.099	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	42	ILE	0	-0.014	0.008	13.694	0.051	0.051	0.000	0.000	0.000	0.000
26	A	43	ARG	1	0.779	0.874	17.448	-0.186	-0.186	0.000	0.000	0.000	0.000
27	A	44	VAL	0	0.015	0.010	16.621	0.032	0.032	0.000	0.000	0.000	0.000
28	A	45	PHE	0	-0.005	-0.003	19.110	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	46	VAL	0	0.025	0.019	20.708	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	47	GLY	0	0.002	0.002	23.015	0.007	0.007	0.000	0.000	0.000	0.000
31	A	48	PRO	0	0.024	-0.002	26.047	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	49	VAL	0	-0.010	-0.001	25.123	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	50	GLY	0	0.016	0.017	24.532	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	51	LEU	0	-0.064	-0.017	20.404	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	52	ILE	0	0.019	-0.003	15.819	0.025	0.025	0.000	0.000	0.000	0.000
36	A	53	LYS	1	0.842	0.930	18.482	-0.061	-0.061	0.000	0.000	0.000	0.000
37	A	54	SER	0	0.013	-0.003	17.856	0.025	0.025	0.000	0.000	0.000	0.000
38	A	55	ILE	0	-0.021	0.002	13.490	-0.042	-0.042	0.000	0.000	0.000	0.000
39	A	56	GLN	0	-0.018	-0.010	17.020	0.001	0.001	0.000	0.000	0.000	0.000
40	A	57	VAL	0	0.026	0.014	13.263	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	58	ARG	1	0.899	0.943	16.665	-0.148	-0.148	0.000	0.000	0.000	0.000
42	A	59	TYR	0	0.075	0.035	13.599	0.058	0.058	0.000	0.000	0.000	0.000
43	A	60	GLY	0	0.126	0.077	19.171	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	61	SER	0	-0.031	-0.023	22.281	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	62	SER	0	-0.007	0.007	22.377	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	63	TRP	0	-0.064	-0.035	19.221	0.026	0.026	0.000	0.000	0.000	0.000
47	A	64	SER	0	0.032	0.029	17.710	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	65	GLU	-1	-0.898	-0.943	19.679	0.310	0.310	0.000	0.000	0.000	0.000
49	A	66	LYS	1	0.850	0.924	18.953	-0.142	-0.142	0.000	0.000	0.000	0.000
50	A	67	TYR	0	0.092	0.044	15.412	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	68	GLY	0	0.031	-0.017	16.984	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	69	ILE	0	-0.059	-0.015	18.664	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	70	PRO	0	0.011	0.007	22.077	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	71	GLY	0	0.044	-0.005	25.187	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	72	GLY	0	-0.028	-0.025	25.076	0.004	0.004	0.000	0.000	0.000	0.000
56	A	73	LYS	1	0.939	0.968	25.953	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	74	ALA	0	0.012	0.007	23.852	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	75	HIS	0	-0.017	-0.006	22.109	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	76	GLU	-1	-0.789	-0.886	21.292	0.120	0.120	0.000	0.000	0.000	0.000
60	A	77	LEU	0	-0.007	0.012	17.026	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	78	ILE	0	-0.027	-0.015	19.913	0.028	0.028	0.000	0.000	0.000	0.000
62	A	79	LEU	0	-0.051	-0.020	17.005	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	80	HIS	0	0.033	0.015	21.212	0.021	0.021	0.000	0.000	0.000	0.000
64	A	81	PRO	0	0.039	0.001	22.673	0.009	0.009	0.000	0.000	0.000	0.000
65	A	82	GLY	0	0.016	0.017	22.355	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	83	GLU	-1	-0.811	-0.857	19.339	-0.048	-0.048	0.000	0.000	0.000	0.000
67	A	84	HIS	0	0.038	0.006	15.050	0.053	0.053	0.000	0.000	0.000	0.000
68	A	85	ILE	0	-0.005	-0.006	11.549	-0.049	-0.049	0.000	0.000	0.000	0.000
69	A	86	ILE	0	0.008	-0.002	12.058	0.042	0.042	0.000	0.000	0.000	0.000
70	A	87	SER	0	-0.015	-0.007	10.154	-0.133	-0.133	0.000	0.000	0.000	0.000
71	A	88	ILE	0	-0.030	-0.011	8.427	0.181	0.181	0.000	0.000	0.000	0.000
72	A	89	TYR	0	-0.030	-0.013	10.353	-0.234	-0.234	0.000	0.000	0.000	0.000
73	A	90	GLY	0	0.037	0.008	12.912	0.116	0.116	0.000	0.000	0.000	0.000
74	A	91	ARG	1	0.820	0.925	13.651	0.296	0.296	0.000	0.000	0.000	0.000
75	A	92	TYR	0	0.003	0.014	12.954	0.027	0.027	0.000	0.000	0.000	0.000
76	A	93	ARG	1	0.944	0.960	16.390	0.119	0.119	0.000	0.000	0.000	0.000
77	A	94	THR	0	0.009	0.018	17.395	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	95	PHE	0	0.012	-0.007	17.185	0.024	0.024	0.000	0.000	0.000	0.000
79	A	96	LEU	0	0.025	0.007	12.484	-0.051	-0.051	0.000	0.000	0.000	0.000
80	A	97	GLN	0	-0.066	-0.024	15.801	0.045	0.045	0.000	0.000	0.000	0.000
81	A	98	HIS	0	-0.019	-0.036	16.686	0.014	0.014	0.000	0.000	0.000	0.000
82	A	99	VAL	0	0.034	0.009	12.862	-0.051	-0.051	0.000	0.000	0.000	0.000
83	A	100	THR	0	-0.015	-0.013	14.601	0.052	0.052	0.000	0.000	0.000	0.000
84	A	101	LEU	0	0.004	0.001	12.524	-0.073	-0.073	0.000	0.000	0.000	0.000
85	A	102	ILE	0	0.017	0.011	14.193	0.046	0.046	0.000	0.000	0.000	0.000
86	A	103	THR	0	-0.024	-0.051	14.697	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	104	ASN	0	0.016	-0.003	17.031	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	105	GLN	0	-0.026	-0.012	18.406	0.000	0.000	0.000	0.000	0.000	0.000
89	A	106	GLY	0	0.002	0.010	20.512	0.009	0.009	0.000	0.000	0.000	0.000
90	A	107	ARG	1	0.835	0.920	21.120	0.017	0.017	0.000	0.000	0.000	0.000
91	A	108	SER	0	0.036	0.010	18.786	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	109	ALA	0	-0.036	-0.002	18.453	0.019	0.019	0.000	0.000	0.000	0.000
93	A	110	SER	0	0.035	0.019	18.108	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	111	PHE	0	0.009	0.001	17.275	0.033	0.033	0.000	0.000	0.000	0.000
95	A	112	GLY	0	0.051	0.023	18.741	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	113	LEU	0	0.009	0.013	21.040	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	114	GLU	-1	-0.794	-0.879	19.567	-0.311	-0.311	0.000	0.000	0.000	0.000
98	A	115	THR	0	-0.014	-0.002	20.866	0.002	0.002	0.000	0.000	0.000	0.000
99	A	116	GLY	0	0.012	-0.013	19.627	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	117	LYS	1	0.943	0.984	14.169	0.633	0.633	0.000	0.000	0.000	0.000
101	A	118	GLY	0	0.020	0.006	15.468	0.011	0.011	0.000	0.000	0.000	0.000
102	A	119	PHE	0	-0.064	-0.030	9.110	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	120	PHE	0	0.043	0.000	10.503	0.145	0.145	0.000	0.000	0.000	0.000
104	A	121	ALA	0	-0.034	-0.002	5.748	-0.367	-0.367	0.000	0.000	0.000	0.000
105	A	122	ALA	0	0.047	0.013	7.275	0.522	0.522	0.000	0.000	0.000	0.000
106	A	123	PRO	0	-0.014	0.020	6.413	-0.654	-0.654	0.000	0.000	0.000	0.000
107	A	124	ASN	0	-0.008	-0.014	5.224	0.011	0.011	0.000	0.000	0.000	0.000
108	A	125	LEU	0	-0.008	0.011	8.417	0.155	0.155	0.000	0.000	0.000	0.000
109	A	126	THR	0	0.047	0.008	11.191	0.016	0.016	0.000	0.000	0.000	0.000
110	A	127	GLY	0	0.013	0.002	13.863	0.051	0.051	0.000	0.000	0.000	0.000
111	A	128	GLN	0	-0.075	-0.023	8.623	-0.096	-0.096	0.000	0.000	0.000	0.000
112	A	129	VAL	0	0.021	0.011	11.508	-0.143	-0.143	0.000	0.000	0.000	0.000
113	A	130	LEU	0	-0.055	-0.029	7.633	0.142	0.142	0.000	0.000	0.000	0.000
114	A	131	GLU	-1	-0.803	-0.898	9.168	0.607	0.607	0.000	0.000	0.000	0.000
115	A	132	GLY	0	0.049	0.019	9.051	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	133	VAL	0	-0.058	-0.014	7.553	0.123	0.123	0.000	0.000	0.000	0.000
117	A	134	TYR	0	0.029	0.009	1.823	-3.902	-3.877	4.759	-2.937	-1.848	-0.012
118	A	135	GLY	0	0.029	-0.004	8.546	-0.252	-0.252	0.000	0.000	0.000	0.000
119	A	136	GLN	0	-0.022	-0.014	9.468	0.014	0.014	0.000	0.000	0.000	0.000
120	A	137	PHE	0	0.036	0.042	12.676	-0.095	-0.095	0.000	0.000	0.000	0.000
121	A	138	TRP	0	0.010	-0.016	16.161	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	139	LEU	0	0.014	0.023	19.206	0.006	0.006	0.000	0.000	0.000	0.000
123	A	140	TYR	0	0.034	0.004	22.153	0.003	0.003	0.000	0.000	0.000	0.000
124	A	141	GLY	0	-0.002	-0.002	19.642	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	142	ILE	0	0.015	0.022	13.156	0.009	0.009	0.000	0.000	0.000	0.000
126	A	143	THR	0	-0.086	-0.050	14.514	-0.045	-0.045	0.000	0.000	0.000	0.000
127	A	144	GLY	0	0.003	0.009	10.589	-0.095	-0.095	0.000	0.000	0.000	0.000
128	A	145	ILE	0	-0.014	-0.009	8.570	0.168	0.168	0.000	0.000	0.000	0.000
129	A	146	GLY	0	0.040	0.024	4.803	-0.561	-0.561	0.000	0.000	0.000	0.000
130	A	147	PHE	0	-0.013	-0.013	3.287	0.217	0.430	0.003	-0.046	-0.169	0.000
131	A	148	THR	0	0.013	0.006	2.893	1.193	2.256	0.350	-0.555	-0.858	-0.005
132	A	149	TRP	0	0.014	-0.005	3.890	-0.746	-0.635	0.000	-0.020	-0.091	0.000
133	A	150	GLY	0	0.042	0.028	7.026	0.290	0.290	0.000	0.000	0.000	0.000
134	A	151	PHE	0	-0.047	-0.020	10.022	-0.166	-0.166	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:GLY)