FMO DATABASE

FMODB ID: 2JVLR

Calculation Name: 2O5U-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O5U

Chain ID: C

ChEMBL ID:

UniProt ID: Q9HU04

Base Structure: X-ray

Registration Date: 2023-09-20

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	140
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1264517.425088
FMO2-HF: Nuclear repulsion	1209587.150013
FMO2-HF: Total energy	-54930.275075
FMO2-MP2: Total energy	-55092.496493

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(C:6:ARG)

Summations of interaction energy for fragment #1(C:6:ARG)

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.
-178.588	-176.563	38.251	-16.765	-23.508	-0.159

Interaction energy analysis for fragmet #1(C:6:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.860 / q_NPA : 0.915

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	C	8	LEU	0	-0.037	-0.013	3.702	-7.220	-5.116	-0.002	-1.079	-1.022	0.005
4	C	9	ARG	1	0.823	0.874	6.429	30.392	30.392	0.000	0.000	0.000	0.000
5	C	10	GLU	-1	-0.806	-0.901	9.269	-26.686	-26.686	0.000	0.000	0.000	0.000
6	C	11	GLN	0	-0.010	-0.002	5.692	0.227	0.227	0.000	0.000	0.000	0.000
7	C	12	TYR	0	-0.048	-0.013	7.253	-0.348	-0.348	0.000	0.000	0.000	0.000
8	C	13	LEU	0	0.008	-0.001	12.363	0.222	0.222	0.000	0.000	0.000	0.000
9	C	14	HIS	0	0.006	0.017	15.512	1.064	1.064	0.000	0.000	0.000	0.000
10	C	15	PHE	0	-0.015	-0.016	11.312	-1.353	-1.353	0.000	0.000	0.000	0.000
11	C	16	GLN	0	-0.012	-0.007	15.347	1.138	1.138	0.000	0.000	0.000	0.000
12	C	17	PRO	0	0.016	0.017	15.393	-1.077	-1.077	0.000	0.000	0.000	0.000
13	C	18	ILE	0	-0.007	-0.009	15.442	1.009	1.009	0.000	0.000	0.000	0.000
14	C	19	SER	0	-0.035	-0.009	15.896	-0.546	-0.546	0.000	0.000	0.000	0.000
15	C	20	THR	0	0.017	-0.003	14.052	0.618	0.618	0.000	0.000	0.000	0.000
16	C	21	ARG	1	0.912	0.937	17.152	14.541	14.541	0.000	0.000	0.000	0.000
17	C	22	TRP	0	0.030	0.021	19.271	-0.587	-0.587	0.000	0.000	0.000	0.000
18	C	23	HIS	0	-0.052	-0.042	20.415	0.233	0.233	0.000	0.000	0.000	0.000
19	C	24	ASP	-1	-0.798	-0.897	16.080	-16.865	-16.865	0.000	0.000	0.000	0.000
20	C	25	ASN	0	-0.034	0.002	15.580	-1.694	-1.694	0.000	0.000	0.000	0.000
21	C	26	ASP	-1	-0.776	-0.881	17.169	-16.330	-16.330	0.000	0.000	0.000	0.000
22	C	27	ILE	0	-0.032	-0.027	19.197	-0.071	-0.071	0.000	0.000	0.000	0.000
23	C	28	TYR	0	-0.036	-0.022	16.805	0.410	0.410	0.000	0.000	0.000	0.000
24	C	29	GLY	0	-0.017	-0.003	16.441	-0.687	-0.687	0.000	0.000	0.000	0.000
25	C	30	HIS	0	-0.046	-0.024	11.433	-1.543	-1.543	0.000	0.000	0.000	0.000
26	C	31	VAL	0	-0.015	-0.011	11.809	1.294	1.294	0.000	0.000	0.000	0.000
27	C	32	ASN	0	0.020	-0.002	12.880	-1.051	-1.051	0.000	0.000	0.000	0.000
28	C	33	ASN	0	0.007	-0.013	12.988	-0.075	-0.075	0.000	0.000	0.000	0.000
29	C	34	VAL	0	-0.007	-0.001	14.050	-0.413	-0.413	0.000	0.000	0.000	0.000
30	C	35	THR	0	0.007	0.005	15.001	0.459	0.459	0.000	0.000	0.000	0.000
31	C	36	TYR	0	0.046	0.015	8.095	-1.141	-1.141	0.000	0.000	0.000	0.000
32	C	37	TYR	0	0.014	0.010	13.514	-0.169	-0.169	0.000	0.000	0.000	0.000
33	C	38	ALA	0	0.023	0.026	16.452	0.693	0.693	0.000	0.000	0.000	0.000
34	C	39	PHE	0	0.016	-0.004	12.506	0.518	0.518	0.000	0.000	0.000	0.000
35	C	40	PHE	0	-0.019	-0.007	11.247	0.163	0.163	0.000	0.000	0.000	0.000
36	C	41	ASP	-1	-0.865	-0.944	16.224	-13.378	-13.378	0.000	0.000	0.000	0.000
37	C	42	THR	0	-0.030	-0.018	18.598	0.907	0.907	0.000	0.000	0.000	0.000
38	C	43	ALA	0	-0.017	0.014	16.334	0.528	0.528	0.000	0.000	0.000	0.000
39	C	44	VAL	0	-0.004	0.004	17.685	0.510	0.510	0.000	0.000	0.000	0.000
40	C	45	ASN	0	-0.013	-0.025	20.024	0.987	0.987	0.000	0.000	0.000	0.000
41	C	46	THR	0	-0.019	-0.009	21.662	0.648	0.648	0.000	0.000	0.000	0.000
42	C	47	TYR	0	-0.014	-0.019	20.870	0.423	0.423	0.000	0.000	0.000	0.000
43	C	48	LEU	0	-0.028	-0.026	22.974	0.559	0.559	0.000	0.000	0.000	0.000
44	C	49	ILE	0	-0.042	-0.011	25.530	0.461	0.461	0.000	0.000	0.000	0.000
45	C	50	GLU	-1	-0.978	-0.983	24.700	-12.192	-12.192	0.000	0.000	0.000	0.000
46	C	51	ARG	1	0.875	0.928	23.270	12.977	12.977	0.000	0.000	0.000	0.000
47	C	52	GLY	0	0.008	-0.003	27.318	0.217	0.217	0.000	0.000	0.000	0.000
48	C	53	GLY	0	0.022	0.023	28.672	0.250	0.250	0.000	0.000	0.000	0.000
49	C	54	LEU	0	-0.041	-0.016	27.574	0.271	0.271	0.000	0.000	0.000	0.000
50	C	55	ASP	-1	-0.773	-0.887	30.753	-8.809	-8.809	0.000	0.000	0.000	0.000
51	C	56	ILE	0	-0.008	-0.020	29.061	0.165	0.165	0.000	0.000	0.000	0.000
52	C	57	GLN	0	-0.061	-0.031	32.456	0.208	0.208	0.000	0.000	0.000	0.000
53	C	58	GLY	0	-0.023	-0.018	35.717	0.174	0.174	0.000	0.000	0.000	0.000
54	C	59	GLY	0	0.005	0.026	35.334	0.167	0.167	0.000	0.000	0.000	0.000
55	C	60	GLU	-1	-0.906	-0.958	36.383	-7.686	-7.686	0.000	0.000	0.000	0.000
56	C	61	VAL	0	-0.074	-0.028	31.777	0.021	0.021	0.000	0.000	0.000	0.000
57	C	62	ILE	0	0.018	0.018	31.037	-0.171	-0.171	0.000	0.000	0.000	0.000
58	C	63	GLY	0	0.016	0.010	26.913	0.078	0.078	0.000	0.000	0.000	0.000
59	C	64	LEU	0	0.002	-0.001	27.456	-0.064	-0.064	0.000	0.000	0.000	0.000
60	C	65	VAL	0	0.008	-0.005	21.274	-0.164	-0.164	0.000	0.000	0.000	0.000
61	C	66	VAL	0	-0.028	-0.012	23.027	0.221	0.221	0.000	0.000	0.000	0.000
62	C	67	SER	0	-0.023	-0.012	19.609	-0.066	-0.066	0.000	0.000	0.000	0.000
63	C	68	SER	0	0.003	-0.008	16.872	-0.099	-0.099	0.000	0.000	0.000	0.000
64	C	69	SER	0	0.015	0.018	13.492	0.006	0.006	0.000	0.000	0.000	0.000
65	C	70	CYS	0	0.001	-0.005	9.648	-0.868	-0.868	0.000	0.000	0.000	0.000
66	C	71	ASP	-1	-0.855	-0.901	6.672	-24.359	-24.359	0.000	0.000	0.000	0.000
67	C	72	TYR	0	-0.012	-0.033	6.991	-2.233	-2.233	0.000	0.000	0.000	0.000
68	C	73	PHE	0	-0.036	-0.025	2.709	-3.236	0.678	3.238	-1.773	-5.378	-0.013
69	C	74	ALA	0	-0.013	-0.012	2.776	-0.774	0.069	0.451	-0.325	-0.968	0.001
70	C	75	PRO	0	-0.002	0.014	4.791	0.005	0.101	-0.001	-0.005	-0.090	0.000
71	C	76	VAL	0	0.008	-0.003	6.758	-2.490	-2.490	0.000	0.000	0.000	0.000
72	C	77	ALA	0	0.048	0.029	9.056	1.646	1.646	0.000	0.000	0.000	0.000
73	C	78	PHE	0	0.011	0.040	12.776	0.066	0.066	0.000	0.000	0.000	0.000
74	C	79	PRO	0	-0.046	-0.025	15.902	0.147	0.147	0.000	0.000	0.000	0.000
75	C	80	GLN	0	0.031	-0.011	9.300	-0.475	-0.475	0.000	0.000	0.000	0.000
76	C	81	ARG	1	0.831	0.879	13.491	17.608	17.608	0.000	0.000	0.000	0.000
77	C	82	ILE	0	0.021	0.025	9.928	-2.056	-2.056	0.000	0.000	0.000	0.000
78	C	83	GLU	-1	-0.782	-0.883	10.732	-21.308	-21.308	0.000	0.000	0.000	0.000
79	C	84	MET	0	-0.031	0.013	10.628	-2.894	-2.894	0.000	0.000	0.000	0.000
80	C	85	GLY	0	0.011	0.006	11.039	1.508	1.508	0.000	0.000	0.000	0.000
81	C	86	LEU	0	-0.035	-0.029	12.091	-0.470	-0.470	0.000	0.000	0.000	0.000
82	C	87	ARG	1	0.866	0.926	8.274	24.303	24.303	0.000	0.000	0.000	0.000
83	C	88	VAL	0	0.011	-0.003	15.390	-0.149	-0.149	0.000	0.000	0.000	0.000
84	C	89	ALA	0	-0.028	-0.009	14.691	0.048	0.048	0.000	0.000	0.000	0.000
85	C	90	ARG	1	0.908	0.952	16.610	13.269	13.269	0.000	0.000	0.000	0.000
86	C	91	LEU	0	0.037	0.015	20.097	-0.200	-0.200	0.000	0.000	0.000	0.000
87	C	92	GLY	0	-0.030	-0.010	23.365	0.270	0.270	0.000	0.000	0.000	0.000
88	C	93	ASN	0	-0.008	-0.025	26.264	0.070	0.070	0.000	0.000	0.000	0.000
89	C	94	SER	0	0.069	0.022	28.929	0.155	0.155	0.000	0.000	0.000	0.000
90	C	95	SER	0	-0.014	-0.004	24.243	-0.219	-0.219	0.000	0.000	0.000	0.000
91	C	96	VAL	0	0.021	0.026	20.507	0.133	0.133	0.000	0.000	0.000	0.000
92	C	97	GLN	0	-0.025	-0.006	14.892	0.635	0.635	0.000	0.000	0.000	0.000
93	C	98	TYR	0	0.052	0.005	16.417	-0.071	-0.071	0.000	0.000	0.000	0.000
94	C	99	GLU	-1	-0.846	-0.916	9.826	-23.029	-23.029	0.000	0.000	0.000	0.000
95	C	100	LEU	0	-0.016	-0.019	11.419	0.375	0.375	0.000	0.000	0.000	0.000
96	C	101	ALA	0	0.002	-0.003	6.607	-1.775	-1.775	0.000	0.000	0.000	0.000
97	C	102	LEU	0	0.007	0.026	7.149	2.719	2.719	0.000	0.000	0.000	0.000
98	C	103	PHE	0	0.001	-0.003	5.912	-6.742	-6.742	0.000	0.000	0.000	0.000
99	C	104	LEU	0	0.031	0.013	5.837	3.753	3.753	0.000	0.000	0.000	0.000
100	C	105	GLU	-1	-0.786	-0.863	8.480	-19.403	-19.403	0.000	0.000	0.000	0.000
101	C	106	GLY	0	-0.009	0.001	11.456	-0.336	-0.336	0.000	0.000	0.000	0.000
102	C	107	GLN	0	-0.077	-0.040	7.115	-0.706	-0.706	0.000	0.000	0.000	0.000
103	C	108	ARG	1	0.895	0.934	7.718	32.194	32.194	0.000	0.000	0.000	0.000
104	C	109	GLU	-1	-0.873	-0.943	1.845	-100.595	-102.424	16.989	-6.410	-8.750	-0.072
105	C	110	ALA	0	0.028	0.037	2.907	-3.117	-1.146	0.107	-0.874	-1.203	-0.004
106	C	111	CYS	0	-0.039	-0.007	1.803	-44.666	-49.551	17.465	-6.719	-5.861	-0.076
107	C	112	ALA	0	0.030	0.017	3.113	4.691	4.502	0.004	0.420	-0.236	0.000
108	C	113	ALA	0	0.013	0.000	5.489	-0.321	-0.321	0.000	0.000	0.000	0.000
109	C	114	GLY	0	0.031	0.019	7.309	1.016	1.016	0.000	0.000	0.000	0.000
110	C	115	ARG	1	0.745	0.886	8.303	23.477	23.477	0.000	0.000	0.000	0.000
111	C	116	PHE	0	0.007	-0.014	13.344	0.401	0.401	0.000	0.000	0.000	0.000
112	C	117	VAL	0	-0.015	-0.001	17.072	0.119	0.119	0.000	0.000	0.000	0.000
113	C	118	HIS	0	0.062	0.052	20.200	0.180	0.180	0.000	0.000	0.000	0.000
114	C	119	VAL	0	-0.023	-0.019	23.501	0.072	0.072	0.000	0.000	0.000	0.000
115	C	120	PHE	0	0.020	0.005	25.445	0.075	0.075	0.000	0.000	0.000	0.000
116	C	121	VAL	0	-0.011	-0.008	29.571	0.225	0.225	0.000	0.000	0.000	0.000
117	C	122	GLU	-1	-0.827	-0.897	32.927	-7.673	-7.673	0.000	0.000	0.000	0.000
118	C	123	ARG	1	0.830	0.902	35.063	8.728	8.728	0.000	0.000	0.000	0.000
119	C	124	ARG	1	0.949	0.969	36.648	7.351	7.351	0.000	0.000	0.000	0.000
120	C	125	SER	0	-0.040	-0.050	39.551	0.021	0.021	0.000	0.000	0.000	0.000
121	C	126	SER	0	-0.008	0.003	34.970	-0.042	-0.042	0.000	0.000	0.000	0.000
122	C	127	ARG	1	0.938	0.977	34.889	7.296	7.296	0.000	0.000	0.000	0.000
123	C	128	PRO	0	0.001	-0.005	31.761	-0.046	-0.046	0.000	0.000	0.000	0.000
124	C	129	VAL	0	0.008	0.019	32.917	0.286	0.286	0.000	0.000	0.000	0.000
125	C	130	ALA	0	-0.003	0.015	32.360	-0.285	-0.285	0.000	0.000	0.000	0.000
126	C	131	ILE	0	-0.028	-0.017	26.369	0.025	0.025	0.000	0.000	0.000	0.000
127	C	132	PRO	0	0.026	0.012	30.639	0.150	0.150	0.000	0.000	0.000	0.000
128	C	133	GLN	0	-0.035	-0.029	31.085	-0.181	-0.181	0.000	0.000	0.000	0.000
129	C	134	GLU	-1	-0.868	-0.921	31.519	-9.126	-9.126	0.000	0.000	0.000	0.000
130	C	135	LEU	0	0.000	-0.003	27.744	-0.348	-0.348	0.000	0.000	0.000	0.000
131	C	136	ARG	1	0.823	0.905	27.042	9.552	9.552	0.000	0.000	0.000	0.000
132	C	137	ASP	-1	-0.830	-0.911	27.046	-9.857	-9.857	0.000	0.000	0.000	0.000
133	C	138	ALA	0	-0.001	0.015	25.800	-0.314	-0.314	0.000	0.000	0.000	0.000
134	C	139	LEU	0	-0.029	-0.022	22.097	-0.638	-0.638	0.000	0.000	0.000	0.000
135	C	140	ALA	0	0.032	0.030	22.345	-0.548	-0.548	0.000	0.000	0.000	0.000
136	C	141	ALA	0	-0.035	-0.011	23.041	-0.291	-0.291	0.000	0.000	0.000	0.000
137	C	142	LEU	0	-0.023	-0.006	18.122	-0.689	-0.689	0.000	0.000	0.000	0.000
138	C	143	GLN	0	-0.033	-0.004	17.833	-0.549	-0.549	0.000	0.000	0.000	0.000
139	C	144	SER	0	0.027	0.013	15.532	-0.050	-0.050	0.000	0.000	0.000	0.000
140	C	145	SER	0	-0.048	-0.018	17.202	-0.302	-0.302	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(C:6:ARG)