FMO DATABASE

FMODB ID: 6679Z

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1406361.987053
FMO2-HF: Nuclear repulsion	1347863.98681
FMO2-HF: Total energy	-58498.000244
FMO2-MP2: Total energy	-58665.390066

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.
-6.559	-1.849	1.97	-2.456	-4.224	-0.013

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 : 0.007 / q_NPA : -0.009

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	-0.012	-0.005	2.572	-4.890	-0.395	1.972	-2.442	-4.025	-0.013
4	A	0	GLY	0	0.020	0.006	4.825	-0.234	-0.178	-0.001	-0.004	-0.051	0.000
5	A	1	MET	0	-0.023	0.005	7.281	0.050	0.050	0.000	0.000	0.000	0.000
6	A	2	LEU	0	0.015	0.006	8.765	0.133	0.133	0.000	0.000	0.000	0.000
7	A	3	LYS	1	0.944	0.953	12.486	0.086	0.086	0.000	0.000	0.000	0.000
8	A	4	ASN	0	-0.026	-0.014	15.079	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	5	ILE	0	0.054	0.041	11.665	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	6	ASP	-1	-0.732	-0.825	8.750	0.084	0.084	0.000	0.000	0.000	0.000
11	A	7	PRO	0	-0.012	-0.016	5.512	-0.121	-0.121	0.000	0.000	0.000	0.000
12	A	8	ALA	0	-0.012	0.000	5.333	-0.729	-0.729	0.000	0.000	0.000	0.000
13	A	9	LEU	0	-0.046	-0.017	6.345	-0.325	-0.325	0.000	0.000	0.000	0.000
14	A	10	ASN	0	0.007	-0.007	6.216	0.227	0.227	0.000	0.000	0.000	0.000
15	A	11	ALA	0	0.043	-0.002	7.922	0.226	0.226	0.000	0.000	0.000	0.000
16	A	12	ASP	-1	-0.798	-0.874	10.577	-0.505	-0.505	0.000	0.000	0.000	0.000
17	A	13	VAL	0	0.009	0.011	11.098	0.102	0.102	0.000	0.000	0.000	0.000
18	A	14	LEU	0	-0.024	-0.013	11.547	0.115	0.115	0.000	0.000	0.000	0.000
19	A	15	HIS	0	-0.028	-0.003	14.085	0.066	0.066	0.000	0.000	0.000	0.000
20	A	16	ALA	0	0.066	0.030	16.340	0.052	0.052	0.000	0.000	0.000	0.000
21	A	17	LEU	0	0.024	0.013	14.641	0.044	0.044	0.000	0.000	0.000	0.000
22	A	18	ARG	1	0.880	0.945	18.170	0.244	0.244	0.000	0.000	0.000	0.000
23	A	19	ALA	0	-0.037	-0.023	20.089	0.035	0.035	0.000	0.000	0.000	0.000
24	A	20	MET	0	-0.044	0.011	21.329	0.007	0.007	0.000	0.000	0.000	0.000
25	A	21	GLY	0	0.001	0.004	23.671	0.010	0.010	0.000	0.000	0.000	0.000
26	A	22	HIS	0	-0.095	-0.065	26.634	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	23	GLY	0	0.012	0.004	28.753	0.003	0.003	0.000	0.000	0.000	0.000
28	A	24	ASP	-1	-0.803	-0.895	25.708	-0.209	-0.209	0.000	0.000	0.000	0.000
29	A	25	THR	0	0.001	-0.006	24.752	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	26	LEU	0	-0.012	-0.007	18.313	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	27	VAL	0	0.019	0.012	20.127	0.023	0.023	0.000	0.000	0.000	0.000
32	A	28	ILE	0	0.003	0.019	15.581	-0.051	-0.051	0.000	0.000	0.000	0.000
33	A	29	SER	0	0.017	-0.025	16.718	0.028	0.028	0.000	0.000	0.000	0.000
34	A	30	ASP	-1	-0.757	-0.866	15.942	-0.363	-0.363	0.000	0.000	0.000	0.000
35	A	31	THR	0	-0.020	-0.047	13.626	0.012	0.012	0.000	0.000	0.000	0.000
36	A	32	ASN	0	-0.092	-0.050	16.672	0.018	0.018	0.000	0.000	0.000	0.000
37	A	33	PHE	0	0.005	0.008	19.793	0.036	0.036	0.000	0.000	0.000	0.000
38	A	34	PRO	0	0.017	0.028	19.816	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	35	SER	0	0.078	0.015	17.700	0.025	0.025	0.000	0.000	0.000	0.000
40	A	36	ASP	-1	-0.883	-0.950	16.955	-0.515	-0.515	0.000	0.000	0.000	0.000
41	A	37	SER	0	-0.145	-0.071	19.884	0.032	0.032	0.000	0.000	0.000	0.000
42	A	38	VAL	0	0.039	0.013	22.799	0.014	0.014	0.000	0.000	0.000	0.000
43	A	39	ALA	0	0.044	0.017	19.808	0.015	0.015	0.000	0.000	0.000	0.000
44	A	40	ARG	1	0.848	0.933	21.806	0.298	0.298	0.000	0.000	0.000	0.000
45	A	41	GLN	0	-0.036	-0.022	24.294	0.016	0.016	0.000	0.000	0.000	0.000
46	A	42	THR	0	-0.026	0.008	22.307	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	43	THR	0	0.009	0.002	24.053	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	44	VAL	0	-0.043	-0.018	17.932	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	45	GLY	0	-0.013	0.006	20.915	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	46	LYS	1	0.771	0.865	14.881	0.529	0.529	0.000	0.000	0.000	0.000
51	A	47	VAL	0	0.006	0.007	14.361	0.006	0.006	0.000	0.000	0.000	0.000
52	A	48	LEU	0	0.009	0.018	13.396	-0.073	-0.073	0.000	0.000	0.000	0.000
53	A	49	HIS	1	0.885	0.934	9.321	1.041	1.041	0.000	0.000	0.000	0.000
54	A	50	ILE	0	0.007	0.007	7.668	-0.084	-0.084	0.000	0.000	0.000	0.000
55	A	51	ASP	-1	-0.849	-0.930	5.658	-1.652	-1.652	0.000	0.000	0.000	0.000
56	A	52	ASN	0	-0.058	-0.044	4.235	-0.122	0.037	-0.001	-0.010	-0.148	0.000
57	A	53	VAL	0	-0.031	0.007	7.173	0.402	0.402	0.000	0.000	0.000	0.000
58	A	54	SER	0	0.072	0.029	9.954	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	55	ALA	0	0.066	0.021	13.175	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	56	ALA	0	0.037	0.025	15.631	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	57	ARG	1	0.799	0.863	8.019	-0.253	-0.253	0.000	0.000	0.000	0.000
62	A	58	ALA	0	0.029	0.006	11.420	0.002	0.002	0.000	0.000	0.000	0.000
63	A	59	MET	0	0.024	0.024	12.365	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	60	LYS	1	0.813	0.895	13.113	-0.108	-0.108	0.000	0.000	0.000	0.000
65	A	61	ALA	0	-0.005	0.001	10.271	0.010	0.010	0.000	0.000	0.000	0.000
66	A	62	ILE	0	0.007	0.008	12.170	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	63	LEU	0	0.025	0.001	14.854	0.007	0.007	0.000	0.000	0.000	0.000
68	A	64	SER	0	-0.092	-0.040	13.828	0.026	0.026	0.000	0.000	0.000	0.000
69	A	65	VAL	0	-0.053	-0.037	15.258	0.007	0.007	0.000	0.000	0.000	0.000
70	A	66	LEU	0	-0.048	-0.011	17.790	0.000	0.000	0.000	0.000	0.000	0.000
71	A	67	PRO	0	0.005	0.015	19.753	0.016	0.016	0.000	0.000	0.000	0.000
72	A	68	LEU	0	0.049	0.025	22.385	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	69	ASP	-1	-0.753	-0.877	25.224	-0.088	-0.088	0.000	0.000	0.000	0.000
74	A	70	THR	0	-0.021	-0.035	27.239	0.002	0.002	0.000	0.000	0.000	0.000
75	A	71	PRO	0	-0.078	-0.040	29.661	0.006	0.006	0.000	0.000	0.000	0.000
76	A	72	LEU	0	-0.070	-0.020	32.559	0.006	0.006	0.000	0.000	0.000	0.000
77	A	73	GLN	0	-0.054	-0.038	30.986	0.000	0.000	0.000	0.000	0.000	0.000
78	A	74	PRO	0	0.017	0.001	30.869	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	75	SER	0	0.004	0.005	26.665	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	76	VAL	0	0.016	0.001	22.723	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	77	GLY	0	0.013	0.019	25.638	0.017	0.017	0.000	0.000	0.000	0.000
82	A	78	ARG	1	0.817	0.903	25.142	0.071	0.071	0.000	0.000	0.000	0.000
83	A	79	MET	0	-0.047	-0.015	24.423	0.007	0.007	0.000	0.000	0.000	0.000
84	A	80	GLU	-1	-0.880	-0.935	27.827	-0.089	-0.089	0.000	0.000	0.000	0.000
85	A	81	VAL	0	-0.006	-0.002	29.782	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	82	MET	0	-0.061	-0.046	30.298	0.004	0.004	0.000	0.000	0.000	0.000
87	A	83	GLY	0	0.013	0.012	34.092	0.003	0.003	0.000	0.000	0.000	0.000
88	A	84	ALA	0	-0.030	-0.013	35.093	0.007	0.007	0.000	0.000	0.000	0.000
89	A	85	PRO	0	0.063	0.035	34.366	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	86	ASP	-1	-0.896	-0.950	33.462	-0.060	-0.060	0.000	0.000	0.000	0.000
91	A	87	GLN	0	-0.116	-0.048	31.105	0.008	0.008	0.000	0.000	0.000	0.000
92	A	88	LEU	0	-0.017	-0.015	27.834	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	89	GLU	-1	-0.828	-0.905	25.419	-0.082	-0.082	0.000	0.000	0.000	0.000
94	A	90	PRO	0	-0.003	-0.015	23.448	0.001	0.001	0.000	0.000	0.000	0.000
95	A	91	VAL	0	0.028	0.018	19.040	0.009	0.009	0.000	0.000	0.000	0.000
96	A	92	GLN	0	-0.021	-0.031	21.097	0.007	0.007	0.000	0.000	0.000	0.000
97	A	93	VAL	0	0.018	0.011	23.757	0.005	0.005	0.000	0.000	0.000	0.000
98	A	94	GLU	-1	-0.830	-0.876	18.826	-0.036	-0.036	0.000	0.000	0.000	0.000
99	A	95	VAL	0	-0.009	-0.012	18.427	0.010	0.010	0.000	0.000	0.000	0.000
100	A	96	GLN	0	-0.001	-0.005	20.495	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	97	GLN	0	-0.022	-0.005	21.610	0.022	0.022	0.000	0.000	0.000	0.000
102	A	98	GLU	-1	-0.806	-0.901	16.966	0.078	0.078	0.000	0.000	0.000	0.000
103	A	99	ILE	0	0.001	0.004	19.935	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	100	ASP	-1	-0.785	-0.867	22.390	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	101	ALA	0	-0.058	-0.025	21.043	0.008	0.008	0.000	0.000	0.000	0.000
106	A	102	ALA	0	-0.034	-0.013	19.897	0.007	0.007	0.000	0.000	0.000	0.000
107	A	103	GLU	-1	-0.804	-0.879	21.794	-0.070	-0.070	0.000	0.000	0.000	0.000
108	A	104	GLY	0	-0.029	0.011	25.207	0.002	0.002	0.000	0.000	0.000	0.000
109	A	105	LYS	1	0.772	0.862	27.038	0.043	0.043	0.000	0.000	0.000	0.000
110	A	106	SER	0	-0.059	-0.039	28.163	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	107	ALA	0	0.003	-0.011	27.257	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	108	PRO	0	-0.022	-0.009	27.867	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	109	MET	0	-0.019	0.005	23.767	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	110	TYR	0	0.019	0.017	28.141	0.003	0.003	0.000	0.000	0.000	0.000
115	A	111	GLY	0	0.005	0.009	29.672	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	112	ILE	0	-0.024	-0.021	28.009	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	113	GLU	-1	-0.849	-0.914	30.920	-0.106	-0.106	0.000	0.000	0.000	0.000
118	A	114	ARG	1	0.936	0.955	27.193	0.165	0.165	0.000	0.000	0.000	0.000
119	A	115	PHE	0	0.012	-0.001	29.970	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	116	ALA	0	0.076	0.033	31.655	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	117	PHE	0	0.005	0.002	23.317	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	118	TYR	0	0.010	-0.003	25.594	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	119	GLU	-1	-0.816	-0.892	28.054	-0.176	-0.176	0.000	0.000	0.000	0.000
124	A	120	LYS	1	0.942	0.977	28.769	0.130	0.130	0.000	0.000	0.000	0.000
125	A	121	ALA	0	-0.018	-0.008	24.090	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	122	LYS	1	0.744	0.854	25.038	0.162	0.162	0.000	0.000	0.000	0.000
127	A	123	GLN	0	-0.042	-0.020	27.382	0.004	0.004	0.000	0.000	0.000	0.000
128	A	124	ALA	0	-0.007	0.028	23.693	0.005	0.005	0.000	0.000	0.000	0.000
129	A	125	TYR	0	0.030	0.001	20.893	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	126	CYS	0	-0.052	-0.035	18.503	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	127	VAL	0	0.032	0.015	17.609	0.025	0.025	0.000	0.000	0.000	0.000
132	A	128	ILE	0	-0.013	-0.008	13.108	-0.055	-0.055	0.000	0.000	0.000	0.000
133	A	129	THR	0	-0.004	0.014	12.720	0.023	0.023	0.000	0.000	0.000	0.000
134	A	130	THR	0	-0.029	-0.044	11.203	-0.103	-0.103	0.000	0.000	0.000	0.000
135	A	131	GLY	0	-0.007	-0.003	10.772	-0.083	-0.083	0.000	0.000	0.000	0.000
136	A	132	GLU	-1	-0.751	-0.840	11.493	-0.117	-0.117	0.000	0.000	0.000	0.000
137	A	133	THR	0	0.008	0.009	14.855	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	134	ARG	1	0.683	0.789	17.410	0.146	0.146	0.000	0.000	0.000	0.000
139	A	135	PHE	0	0.037	0.007	20.792	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	136	TYR	0	0.023	0.010	23.561	0.013	0.013	0.000	0.000	0.000	0.000
141	A	137	GLY	0	0.035	0.036	20.220	0.017	0.017	0.000	0.000	0.000	0.000
142	A	138	CYS	0	-0.130	-0.045	19.500	-0.050	-0.050	0.000	0.000	0.000	0.000
143	A	139	PHE	0	0.026	-0.008	19.566	0.032	0.032	0.000	0.000	0.000	0.000
144	A	140	LEU	0	-0.019	-0.006	21.647	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	141	LEU	0	-0.003	-0.005	19.255	0.019	0.019	0.000	0.000	0.000	0.000
146	A	142	THR	0	0.012	-0.001	23.455	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	143	LYS	1	0.816	0.905	22.044	0.219	0.219	0.000	0.000	0.000	0.000
148	A	144	GLY	0	0.027	0.005	25.026	0.009	0.009	0.000	0.000	0.000	0.000
149	A	145	VAL	0	-0.034	-0.025	26.924	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	146	ILE	0	-0.001	-0.001	23.975	0.007	0.007	0.000	0.000	0.000	0.000
151	A	147	PRO	0	-0.018	0.000	28.667	-0.001	-0.001	0.000	0.000	0.000	0.000

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Support

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