FMO DATABASE

FMODB ID: 22R6R

Calculation Name: 2OB5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OB5

Chain ID: A

ChEMBL ID:

UniProt ID: A9CIE0

Base Structure: X-ray

Registration Date: 2023-03-13

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	151
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1403426.304041
FMO2-HF: Nuclear repulsion	1344928.567819
FMO2-HF: Total energy	-58497.736222
FMO2-MP2: Total energy	-58665.223168

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:-3:TYR)

Summations of interaction energy for fragment #1(A:-3:TYR)

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.
-5.26	-0.69	2.819	-2.586	-4.801	-0.011

Interaction energy analysis for fragmet #1(A:-3:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.019

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	-1	GLN	0	-0.017	-0.012	2.524	-3.988	0.413	2.821	-2.577	-4.645	-0.011
4	A	0	GLY	0	0.023	0.005	4.404	-0.332	-0.277	-0.001	-0.007	-0.046	0.000
5	A	1	MET	0	-0.034	0.003	7.008	0.106	0.106	0.000	0.000	0.000	0.000
6	A	2	LEU	0	0.025	0.012	8.526	0.190	0.190	0.000	0.000	0.000	0.000
7	A	3	LYS	1	0.951	0.960	12.253	0.097	0.097	0.000	0.000	0.000	0.000
8	A	4	ASN	0	-0.032	-0.019	14.738	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	5	ILE	0	0.047	0.036	11.853	0.001	0.001	0.000	0.000	0.000	0.000
10	A	6	ASP	-1	-0.745	-0.839	8.867	-0.148	-0.148	0.000	0.000	0.000	0.000
11	A	7	PRO	0	0.007	-0.007	5.668	-0.085	-0.085	0.000	0.000	0.000	0.000
12	A	8	ALA	0	-0.036	-0.012	5.328	-0.720	-0.720	0.000	0.000	0.000	0.000
13	A	9	LEU	0	-0.034	-0.007	6.372	-0.256	-0.256	0.000	0.000	0.000	0.000
14	A	10	ASN	0	0.007	-0.004	6.474	0.234	0.234	0.000	0.000	0.000	0.000
15	A	11	ALA	0	0.058	0.009	8.178	0.226	0.226	0.000	0.000	0.000	0.000
16	A	12	ASP	-1	-0.786	-0.875	10.972	-0.572	-0.572	0.000	0.000	0.000	0.000
17	A	13	VAL	0	-0.003	0.002	11.231	0.109	0.109	0.000	0.000	0.000	0.000
18	A	14	LEU	0	-0.011	-0.003	11.477	0.128	0.128	0.000	0.000	0.000	0.000
19	A	15	HIS	0	-0.026	-0.006	14.179	0.071	0.071	0.000	0.000	0.000	0.000
20	A	16	ALA	0	0.052	0.018	16.251	0.060	0.060	0.000	0.000	0.000	0.000
21	A	17	LEU	0	0.022	0.008	14.740	0.050	0.050	0.000	0.000	0.000	0.000
22	A	18	ARG	1	0.879	0.938	18.302	0.266	0.266	0.000	0.000	0.000	0.000
23	A	19	ALA	0	-0.038	-0.019	20.237	0.038	0.038	0.000	0.000	0.000	0.000
24	A	20	MET	0	-0.049	0.011	21.370	0.008	0.008	0.000	0.000	0.000	0.000
25	A	21	GLY	0	0.016	0.012	23.777	0.010	0.010	0.000	0.000	0.000	0.000
26	A	22	HIS	0	-0.110	-0.068	26.835	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	23	GLY	0	0.029	0.007	28.181	0.005	0.005	0.000	0.000	0.000	0.000
28	A	24	ASP	-1	-0.860	-0.911	25.237	-0.214	-0.214	0.000	0.000	0.000	0.000
29	A	25	THR	0	-0.016	-0.025	24.789	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	26	LEU	0	-0.015	-0.009	18.190	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	27	VAL	0	0.023	0.012	20.336	0.026	0.026	0.000	0.000	0.000	0.000
32	A	28	ILE	0	-0.011	0.013	15.353	-0.055	-0.055	0.000	0.000	0.000	0.000
33	A	29	SER	0	0.010	-0.036	16.951	0.034	0.034	0.000	0.000	0.000	0.000
34	A	30	ASP	-1	-0.766	-0.883	16.194	-0.365	-0.365	0.000	0.000	0.000	0.000
35	A	31	THR	0	-0.033	-0.045	14.196	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	32	ASN	0	-0.093	-0.043	16.966	0.015	0.015	0.000	0.000	0.000	0.000
37	A	33	PHE	0	0.016	0.001	20.267	0.027	0.027	0.000	0.000	0.000	0.000
38	A	34	PRO	0	0.003	0.016	20.469	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	35	SER	0	0.080	0.020	17.902	0.019	0.019	0.000	0.000	0.000	0.000
40	A	36	ASP	-1	-0.901	-0.954	17.801	-0.525	-0.525	0.000	0.000	0.000	0.000
41	A	37	SER	0	-0.112	-0.061	20.299	0.027	0.027	0.000	0.000	0.000	0.000
42	A	38	VAL	0	0.036	0.016	22.926	0.016	0.016	0.000	0.000	0.000	0.000
43	A	39	ALA	0	0.040	0.016	19.725	0.013	0.013	0.000	0.000	0.000	0.000
44	A	40	ARG	1	0.901	0.968	21.731	0.327	0.327	0.000	0.000	0.000	0.000
45	A	41	GLN	0	-0.038	-0.026	24.137	0.017	0.017	0.000	0.000	0.000	0.000
46	A	42	THR	0	-0.034	0.005	22.347	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	43	THR	0	0.000	-0.005	24.050	0.004	0.004	0.000	0.000	0.000	0.000
48	A	44	VAL	0	-0.061	-0.023	17.993	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	45	GLY	0	0.021	0.027	21.460	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	46	LYS	1	0.785	0.877	14.766	0.591	0.591	0.000	0.000	0.000	0.000
51	A	47	VAL	0	-0.007	0.001	14.380	0.001	0.001	0.000	0.000	0.000	0.000
52	A	48	LEU	0	-0.022	0.000	13.392	-0.064	-0.064	0.000	0.000	0.000	0.000
53	A	49	HIS	1	0.918	0.951	9.297	1.157	1.157	0.000	0.000	0.000	0.000
54	A	50	ILE	0	0.016	0.027	7.768	-0.112	-0.112	0.000	0.000	0.000	0.000
55	A	51	ASP	-1	-0.843	-0.940	5.897	-1.600	-1.600	0.000	0.000	0.000	0.000
56	A	52	ASN	0	-0.066	-0.047	4.720	0.082	0.196	-0.001	-0.002	-0.110	0.000
57	A	53	VAL	0	-0.047	0.003	7.059	0.385	0.385	0.000	0.000	0.000	0.000
58	A	54	SER	0	0.081	0.035	9.650	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	55	ALA	0	0.076	0.021	12.977	-0.038	-0.038	0.000	0.000	0.000	0.000
60	A	56	ALA	0	0.035	0.025	15.443	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	57	ARG	1	0.814	0.874	8.053	-0.147	-0.147	0.000	0.000	0.000	0.000
62	A	58	ALA	0	0.037	0.008	11.489	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	59	MET	0	0.017	0.019	12.423	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	60	LYS	1	0.888	0.959	13.411	-0.090	-0.090	0.000	0.000	0.000	0.000
65	A	61	ALA	0	-0.014	-0.007	10.440	0.006	0.006	0.000	0.000	0.000	0.000
66	A	62	ILE	0	0.005	0.003	12.420	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	63	LEU	0	0.012	0.000	14.978	0.010	0.010	0.000	0.000	0.000	0.000
68	A	64	SER	0	-0.107	-0.044	14.149	0.026	0.026	0.000	0.000	0.000	0.000
69	A	65	VAL	0	-0.056	-0.039	15.204	0.008	0.008	0.000	0.000	0.000	0.000
70	A	66	LEU	0	-0.049	-0.014	17.809	0.007	0.007	0.000	0.000	0.000	0.000
71	A	67	PRO	0	0.000	0.018	19.971	0.017	0.017	0.000	0.000	0.000	0.000
72	A	68	LEU	0	0.075	0.034	22.501	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	69	ASP	-1	-0.772	-0.891	25.122	-0.102	-0.102	0.000	0.000	0.000	0.000
74	A	70	THR	0	-0.023	-0.040	27.230	0.004	0.004	0.000	0.000	0.000	0.000
75	A	71	PRO	0	-0.070	-0.031	29.708	0.007	0.007	0.000	0.000	0.000	0.000
76	A	72	LEU	0	-0.066	-0.027	32.395	0.007	0.007	0.000	0.000	0.000	0.000
77	A	73	GLN	0	-0.063	-0.031	31.058	0.002	0.002	0.000	0.000	0.000	0.000
78	A	74	PRO	0	0.033	0.015	30.853	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	75	SER	0	-0.002	-0.003	26.648	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	76	VAL	0	0.009	-0.004	22.841	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	77	GLY	0	-0.011	0.014	25.668	0.016	0.016	0.000	0.000	0.000	0.000
82	A	78	ARG	1	0.895	0.941	25.108	0.074	0.074	0.000	0.000	0.000	0.000
83	A	79	MET	0	-0.038	-0.029	24.855	0.007	0.007	0.000	0.000	0.000	0.000
84	A	80	GLU	-1	-0.903	-0.943	27.935	-0.089	-0.089	0.000	0.000	0.000	0.000
85	A	81	VAL	0	0.007	0.002	29.613	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	82	MET	0	-0.067	-0.051	30.954	0.006	0.006	0.000	0.000	0.000	0.000
87	A	83	GLY	0	-0.005	0.002	34.586	0.005	0.005	0.000	0.000	0.000	0.000
88	A	84	ALA	0	-0.002	-0.003	34.960	0.007	0.007	0.000	0.000	0.000	0.000
89	A	85	PRO	0	0.047	0.029	34.492	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	86	ASP	-1	-0.896	-0.942	33.954	-0.062	-0.062	0.000	0.000	0.000	0.000
91	A	87	GLN	0	-0.117	-0.049	31.219	0.007	0.007	0.000	0.000	0.000	0.000
92	A	88	LEU	0	-0.017	-0.012	28.086	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	89	GLU	-1	-0.851	-0.920	25.675	-0.080	-0.080	0.000	0.000	0.000	0.000
94	A	90	PRO	0	0.011	-0.011	23.720	0.000	0.000	0.000	0.000	0.000	0.000
95	A	91	VAL	0	0.017	0.012	19.146	0.008	0.008	0.000	0.000	0.000	0.000
96	A	92	GLN	0	-0.005	-0.017	21.049	0.006	0.006	0.000	0.000	0.000	0.000
97	A	93	VAL	0	-0.001	0.001	23.617	0.003	0.003	0.000	0.000	0.000	0.000
98	A	94	GLU	-1	-0.829	-0.875	18.682	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	95	VAL	0	-0.016	-0.012	18.315	0.007	0.007	0.000	0.000	0.000	0.000
100	A	96	GLN	0	0.005	-0.006	20.370	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	97	GLN	0	-0.027	-0.011	21.285	0.020	0.020	0.000	0.000	0.000	0.000
102	A	98	GLU	-1	-0.852	-0.944	16.730	0.053	0.053	0.000	0.000	0.000	0.000
103	A	99	ILE	0	-0.011	-0.002	19.915	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	100	ASP	-1	-0.801	-0.900	22.427	-0.037	-0.037	0.000	0.000	0.000	0.000
105	A	101	ALA	0	-0.054	-0.028	20.858	0.008	0.008	0.000	0.000	0.000	0.000
106	A	102	ALA	0	-0.049	-0.018	20.212	0.006	0.006	0.000	0.000	0.000	0.000
107	A	103	GLU	-1	-0.820	-0.885	22.025	-0.081	-0.081	0.000	0.000	0.000	0.000
108	A	104	GLY	0	-0.004	0.018	25.447	0.004	0.004	0.000	0.000	0.000	0.000
109	A	105	LYS	1	0.758	0.858	27.241	0.054	0.054	0.000	0.000	0.000	0.000
110	A	106	SER	0	-0.033	-0.001	28.266	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	107	ALA	0	0.005	-0.007	27.250	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	108	PRO	0	-0.018	-0.003	27.855	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	109	MET	0	-0.016	0.004	23.885	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	110	TYR	0	-0.011	-0.001	28.182	0.005	0.005	0.000	0.000	0.000	0.000
115	A	111	GLY	0	0.009	0.009	29.543	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	112	ILE	0	-0.045	-0.026	28.157	0.001	0.001	0.000	0.000	0.000	0.000
117	A	113	GLU	-1	-0.852	-0.918	30.907	-0.109	-0.109	0.000	0.000	0.000	0.000
118	A	114	ARG	1	0.952	0.961	27.501	0.170	0.170	0.000	0.000	0.000	0.000
119	A	115	PHE	0	0.011	-0.001	30.414	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	116	ALA	0	0.081	0.033	32.162	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	117	PHE	0	-0.010	-0.003	23.480	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	118	TYR	0	0.009	-0.005	26.079	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	119	GLU	-1	-0.809	-0.886	28.393	-0.186	-0.186	0.000	0.000	0.000	0.000
124	A	120	LYS	1	0.957	0.984	28.864	0.139	0.139	0.000	0.000	0.000	0.000
125	A	121	ALA	0	-0.018	-0.011	24.365	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	122	LYS	1	0.750	0.859	25.343	0.173	0.173	0.000	0.000	0.000	0.000
127	A	123	GLN	0	-0.051	-0.018	27.477	0.001	0.001	0.000	0.000	0.000	0.000
128	A	124	ALA	0	-0.006	0.028	23.758	0.006	0.006	0.000	0.000	0.000	0.000
129	A	125	TYR	0	0.043	0.005	20.692	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	126	CYS	0	-0.049	-0.031	18.612	-0.031	-0.031	0.000	0.000	0.000	0.000
131	A	127	VAL	0	0.053	0.025	17.891	0.026	0.026	0.000	0.000	0.000	0.000
132	A	128	ILE	0	-0.033	-0.018	13.141	-0.064	-0.064	0.000	0.000	0.000	0.000
133	A	129	THR	0	-0.003	0.016	12.690	0.032	0.032	0.000	0.000	0.000	0.000
134	A	130	THR	0	-0.025	-0.039	11.348	-0.109	-0.109	0.000	0.000	0.000	0.000
135	A	131	GLY	0	-0.007	0.001	11.268	-0.060	-0.060	0.000	0.000	0.000	0.000
136	A	132	GLU	-1	-0.769	-0.847	12.012	-0.097	-0.097	0.000	0.000	0.000	0.000
137	A	133	THR	0	0.037	0.012	15.200	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	134	ARG	1	0.694	0.794	17.619	0.126	0.126	0.000	0.000	0.000	0.000
139	A	135	PHE	0	0.001	-0.003	20.961	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	136	TYR	0	0.023	0.006	23.873	0.011	0.011	0.000	0.000	0.000	0.000
141	A	137	GLY	0	0.035	0.019	20.215	0.018	0.018	0.000	0.000	0.000	0.000
142	A	138	CYS	0	-0.112	-0.023	19.416	-0.050	-0.050	0.000	0.000	0.000	0.000
143	A	139	PHE	0	0.016	-0.015	19.468	0.034	0.034	0.000	0.000	0.000	0.000
144	A	140	LEU	0	-0.022	-0.004	21.634	-0.031	-0.031	0.000	0.000	0.000	0.000
145	A	141	LEU	0	0.003	0.006	19.115	0.021	0.021	0.000	0.000	0.000	0.000
146	A	142	THR	0	0.020	0.008	23.275	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	143	LYS	1	0.810	0.903	22.263	0.240	0.240	0.000	0.000	0.000	0.000
148	A	144	GLY	0	0.036	0.017	25.024	0.011	0.011	0.000	0.000	0.000	0.000
149	A	145	VAL	0	-0.014	-0.026	27.279	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	146	ILE	0	-0.009	-0.003	23.941	0.009	0.009	0.000	0.000	0.000	0.000
151	A	147	PRO	0	-0.014	0.003	28.500	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:TYR)