FMO DATABASE

FMODB ID: VQ521

Calculation Name: 2O5H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O5H

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K0R7

Base Structure: X-ray

Registration Date: 2023-09-21

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

DOI:

Apendix: None

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	134
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1314112.394134
FMO2-HF: Nuclear repulsion	1258274.03307
FMO2-HF: Total energy	-55838.361064
FMO2-MP2: Total energy	-56003.421445

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:-2:SER)

Summations of interaction energy for fragment #1(A:-2:SER)

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.
-9.526	-5.06	1.795	-2.536	-3.722	0

Interaction energy analysis for fragmet #1(A:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / 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	0	ALA	0	0.062	0.020	3.866	-0.363	0.804	-0.009	-0.472	-0.686	0.002
4	A	1	MET	0	0.010	0.009	6.194	0.126	0.126	0.000	0.000	0.000	0.000
5	A	2	ARG	1	0.883	0.938	2.578	-12.609	-11.654	1.321	-0.862	-1.413	0.008
6	A	3	LYS	1	0.993	0.992	3.109	-3.083	-2.617	0.058	-0.128	-0.395	0.000
7	A	4	LEU	0	-0.032	-0.013	7.929	-0.293	-0.293	0.000	0.000	0.000	0.000
8	A	5	ASN	0	-0.068	-0.053	10.964	-0.240	-0.240	0.000	0.000	0.000	0.000
9	A	6	ASN	0	0.016	0.003	10.625	-0.258	-0.258	0.000	0.000	0.000	0.000
10	A	7	HIS	0	-0.035	-0.005	12.696	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	8	ASP	-1	-0.872	-0.928	13.439	0.397	0.397	0.000	0.000	0.000	0.000
12	A	9	VAL	0	0.044	0.039	14.650	-0.051	-0.051	0.000	0.000	0.000	0.000
13	A	10	HIS	0	0.011	-0.005	11.001	-0.097	-0.097	0.000	0.000	0.000	0.000
14	A	11	LYS	1	0.926	0.965	14.473	-0.374	-0.374	0.000	0.000	0.000	0.000
15	A	12	ARG	1	0.790	0.853	17.363	-0.528	-0.528	0.000	0.000	0.000	0.000
16	A	13	TYR	0	-0.022	-0.042	15.984	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	14	GLN	0	-0.046	-0.046	14.623	-0.064	-0.064	0.000	0.000	0.000	0.000
18	A	15	ASP	-1	-0.977	-0.986	18.793	0.257	0.257	0.000	0.000	0.000	0.000
19	A	16	ARG	1	0.753	0.829	21.289	-0.355	-0.355	0.000	0.000	0.000	0.000
20	A	17	LEU	0	-0.015	0.013	16.617	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.773	-0.863	20.267	0.183	0.183	0.000	0.000	0.000	0.000
22	A	19	GLU	-1	-0.908	-0.932	22.944	0.179	0.179	0.000	0.000	0.000	0.000
23	A	20	ASP	-1	-0.727	-0.813	20.862	0.339	0.339	0.000	0.000	0.000	0.000
24	A	21	VAL	0	-0.032	-0.007	19.326	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	22	GLU	-1	-0.941	-0.968	21.930	0.117	0.117	0.000	0.000	0.000	0.000
26	A	23	PHE	0	-0.032	-0.017	25.009	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	24	THR	0	-0.055	-0.071	21.057	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	25	ILE	0	0.021	0.008	22.725	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	26	ASN	0	-0.072	-0.026	25.116	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	27	TYR	0	-0.076	-0.040	27.426	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	28	GLU	-1	-0.884	-0.946	25.274	0.076	0.076	0.000	0.000	0.000	0.000
32	A	29	LEU	0	-0.006	0.010	23.612	0.001	0.001	0.000	0.000	0.000	0.000
33	A	30	PRO	0	0.029	0.015	22.471	0.008	0.008	0.000	0.000	0.000	0.000
34	A	31	LEU	0	0.051	0.012	16.231	0.020	0.020	0.000	0.000	0.000	0.000
35	A	32	SER	0	0.024	0.018	19.460	0.040	0.040	0.000	0.000	0.000	0.000
36	A	33	CYS	0	-0.034	-0.008	21.655	0.003	0.003	0.000	0.000	0.000	0.000
37	A	34	LEU	0	0.039	0.038	17.009	0.005	0.005	0.000	0.000	0.000	0.000
38	A	35	TRP	0	0.015	-0.002	16.229	0.025	0.025	0.000	0.000	0.000	0.000
39	A	36	SER	0	-0.069	-0.065	19.798	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	37	THR	0	-0.060	-0.027	21.687	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	38	ILE	0	0.006	0.018	17.822	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	39	LYS	1	0.821	0.903	21.271	-0.308	-0.308	0.000	0.000	0.000	0.000
43	A	40	ASP	-1	-0.860	-0.904	23.149	0.301	0.301	0.000	0.000	0.000	0.000
44	A	41	PHE	0	-0.041	-0.006	17.916	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	42	SER	0	0.005	-0.035	20.820	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	43	SER	0	-0.005	-0.005	22.895	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	44	ASP	-1	-0.858	-0.933	18.396	0.626	0.626	0.000	0.000	0.000	0.000
48	A	45	PHE	0	-0.003	0.007	16.459	0.014	0.014	0.000	0.000	0.000	0.000
49	A	46	GLU	-1	-0.849	-0.898	12.343	1.347	1.347	0.000	0.000	0.000	0.000
50	A	47	GLU	-1	-0.777	-0.871	14.566	0.633	0.633	0.000	0.000	0.000	0.000
51	A	48	LYS	1	0.774	0.887	16.402	-0.432	-0.432	0.000	0.000	0.000	0.000
52	A	49	THR	0	-0.016	-0.010	11.563	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	50	GLU	-1	-0.827	-0.888	9.549	2.464	2.464	0.000	0.000	0.000	0.000
54	A	51	ALA	0	-0.001	0.007	12.543	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	52	PHE	0	0.000	0.005	12.778	-0.067	-0.067	0.000	0.000	0.000	0.000
56	A	53	PHE	0	0.024	-0.009	9.023	0.026	0.026	0.000	0.000	0.000	0.000
57	A	54	ILE	0	-0.070	-0.009	10.462	0.056	0.056	0.000	0.000	0.000	0.000
58	A	55	LEU	0	0.033	0.025	12.499	-0.096	-0.096	0.000	0.000	0.000	0.000
59	A	56	PHE	0	0.005	-0.005	10.056	-0.068	-0.068	0.000	0.000	0.000	0.000
60	A	57	LYS	1	0.769	0.872	7.142	-1.578	-1.578	0.000	0.000	0.000	0.000
61	A	58	GLU	-1	-0.724	-0.822	11.808	0.092	0.092	0.000	0.000	0.000	0.000
62	A	59	LEU	0	0.009	0.007	14.817	-0.075	-0.075	0.000	0.000	0.000	0.000
63	A	60	LEU	0	-0.035	-0.007	12.085	-0.058	-0.058	0.000	0.000	0.000	0.000
64	A	61	ARG	1	0.732	0.838	13.373	-0.189	-0.189	0.000	0.000	0.000	0.000
65	A	62	ARG	1	0.690	0.785	15.096	-0.215	-0.215	0.000	0.000	0.000	0.000
66	A	63	GLY	0	-0.017	0.005	17.946	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	64	HIS	0	0.045	0.021	19.657	0.005	0.005	0.000	0.000	0.000	0.000
68	A	65	LEU	0	-0.013	0.010	16.268	0.006	0.006	0.000	0.000	0.000	0.000
69	A	66	LYS	1	0.836	0.911	17.583	0.011	0.011	0.000	0.000	0.000	0.000
70	A	67	LEU	0	0.001	0.001	13.596	0.034	0.034	0.000	0.000	0.000	0.000
71	A	68	GLN	0	0.024	0.010	17.517	-0.056	-0.056	0.000	0.000	0.000	0.000
72	A	69	ARG	1	0.852	0.924	18.886	-0.036	-0.036	0.000	0.000	0.000	0.000
73	A	70	ASP	-1	-0.884	-0.941	21.107	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	71	GLY	0	0.017	0.016	24.607	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	72	GLN	0	-0.067	-0.040	23.004	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	73	ILE	0	0.019	0.015	19.551	0.004	0.004	0.000	0.000	0.000	0.000
77	A	74	ILE	0	-0.042	-0.018	15.650	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	75	GLY	0	-0.007	-0.003	16.205	0.018	0.018	0.000	0.000	0.000	0.000
79	A	76	HIS	1	0.826	0.888	10.623	0.446	0.446	0.000	0.000	0.000	0.000
80	A	77	THR	0	-0.010	-0.032	8.621	0.075	0.075	0.000	0.000	0.000	0.000
81	A	78	PRO	0	0.057	0.025	9.639	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	79	GLU	-1	-0.879	-0.961	4.668	0.422	0.408	-0.001	-0.008	0.024	0.000
83	A	80	GLU	-1	-0.840	-0.867	4.650	-1.248	-1.192	-0.001	-0.006	-0.049	0.000
84	A	81	TRP	0	0.054	0.023	6.677	0.191	0.191	0.000	0.000	0.000	0.000
85	A	82	GLU	-1	-0.764	-0.837	5.276	5.052	5.052	0.000	0.000	0.000	0.000
86	A	83	GLN	0	-0.086	-0.061	2.848	1.477	3.326	0.428	-1.058	-1.219	-0.010
87	A	84	ILE	0	-0.010	-0.012	5.188	0.108	0.095	-0.001	-0.002	0.016	0.000
88	A	85	PHE	0	0.019	0.000	8.832	0.004	0.004	0.000	0.000	0.000	0.000
89	A	86	ARG	1	0.734	0.811	5.574	-3.086	-3.086	0.000	0.000	0.000	0.000
90	A	87	GLU	-1	-0.934	-0.946	6.436	0.216	0.216	0.000	0.000	0.000	0.000
91	A	88	VAL	0	-0.042	-0.018	9.485	-0.141	-0.141	0.000	0.000	0.000	0.000
92	A	89	TRP	0	-0.012	0.008	11.729	-0.050	-0.050	0.000	0.000	0.000	0.000
93	A	90	PRO	0	0.009	0.005	13.549	0.003	0.003	0.000	0.000	0.000	0.000
94	A	91	GLU	-1	-0.884	-0.938	16.058	0.520	0.520	0.000	0.000	0.000	0.000
95	A	92	TYR	0	-0.097	-0.063	17.308	0.011	0.011	0.000	0.000	0.000	0.000
96	A	93	GLU	-1	-0.789	-0.865	19.953	0.399	0.399	0.000	0.000	0.000	0.000
97	A	94	ILE	0	-0.017	-0.026	21.332	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	95	GLU	-1	-0.888	-0.942	23.474	0.275	0.275	0.000	0.000	0.000	0.000
99	A	96	PRO	0	-0.030	-0.013	23.730	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	97	ASN	0	0.018	-0.011	26.829	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	98	PRO	0	-0.072	-0.037	29.661	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	99	LEU	0	-0.037	-0.011	29.643	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	100	PRO	0	-0.002	0.022	27.494	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	101	GLY	0	0.011	-0.008	30.685	0.002	0.002	0.000	0.000	0.000	0.000
105	A	102	TYR	0	-0.021	-0.013	26.026	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	103	ALA	0	0.007	0.014	29.776	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	104	PRO	0	-0.044	-0.017	29.264	0.012	0.012	0.000	0.000	0.000	0.000
108	A	105	PHE	0	0.046	0.019	22.217	0.002	0.002	0.000	0.000	0.000	0.000
109	A	106	ASP	-1	-0.810	-0.910	23.680	0.287	0.287	0.000	0.000	0.000	0.000
110	A	107	ILE	0	0.044	0.018	16.503	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	108	GLY	0	0.014	0.014	20.171	0.008	0.008	0.000	0.000	0.000	0.000
112	A	109	MET	0	-0.050	-0.016	22.581	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	110	TRP	0	0.048	0.025	14.083	0.008	0.008	0.000	0.000	0.000	0.000
114	A	111	LEU	0	-0.051	-0.030	15.939	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	112	THR	0	-0.071	-0.044	19.717	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	113	VAL	0	-0.064	-0.041	22.936	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	114	GLU	-1	-0.931	-0.967	20.448	0.200	0.200	0.000	0.000	0.000	0.000
118	A	115	ALA	0	-0.016	0.024	16.822	0.008	0.008	0.000	0.000	0.000	0.000
119	A	116	PRO	0	-0.017	-0.013	12.950	-0.054	-0.054	0.000	0.000	0.000	0.000
120	A	117	ALA	0	-0.041	-0.015	15.708	-0.065	-0.065	0.000	0.000	0.000	0.000
121	A	118	TYR	0	-0.029	-0.022	17.414	0.042	0.042	0.000	0.000	0.000	0.000
122	A	119	ALA	0	0.015	-0.004	19.475	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	120	VAL	0	-0.039	-0.006	20.408	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	121	TRP	0	-0.002	0.001	21.322	0.003	0.003	0.000	0.000	0.000	0.000
125	A	122	ILE	0	-0.049	-0.030	22.224	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	123	ASP	-1	-0.824	-0.913	25.039	0.039	0.039	0.000	0.000	0.000	0.000
127	A	124	PRO	0	-0.035	-0.042	26.623	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	125	GLU	-1	-1.019	-0.988	28.155	0.021	0.021	0.000	0.000	0.000	0.000
129	A	126	ASP	-1	-0.953	-0.990	31.306	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	127	GLY	0	-0.057	-0.009	27.672	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	128	SER	0	-0.041	-0.016	27.989	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	129	GLU	-1	-0.811	-0.907	24.688	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	130	TYR	0	-0.009	0.017	26.336	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	131	TRP	0	-0.061	-0.042	25.575	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)