FMO DATABASE

FMODB ID: 5J23Z

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	OptH
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	-1311203.209944
FMO2-HF: Nuclear repulsion	1255365.864814
FMO2-HF: Total energy	-55837.34513
FMO2-MP2: Total energy	-56002.486919

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.
-5.95	-6.057	8.927	-5.133	-3.686	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 : 0.035 / q_NPA : -0.011

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	0.026	0.002	3.795	1.566	2.705	-0.002	-0.374	-0.763	0.002
4	A	1	MET	0	0.013	0.004	5.449	0.649	0.649	0.000	0.000	0.000	0.000
5	A	2	ARG	1	0.991	1.009	3.651	-5.461	-4.908	0.013	-0.227	-0.338	0.002
6	A	3	LYS	1	0.949	0.974	1.883	-4.357	-7.539	8.614	-3.814	-1.618	0.002
7	A	4	LEU	0	-0.026	-0.013	7.315	-0.107	-0.107	0.000	0.000	0.000	0.000
8	A	5	ASN	0	-0.034	-0.035	10.395	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	6	ASN	0	0.084	0.063	9.533	-0.161	-0.161	0.000	0.000	0.000	0.000
10	A	7	HIS	0	-0.030	-0.008	11.967	0.039	0.039	0.000	0.000	0.000	0.000
11	A	8	ASP	-1	-0.887	-0.955	12.767	0.211	0.211	0.000	0.000	0.000	0.000
12	A	9	VAL	0	0.040	0.035	14.661	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	10	HIS	0	-0.013	-0.009	10.608	-0.076	-0.076	0.000	0.000	0.000	0.000
14	A	11	LYS	1	0.920	0.949	14.162	-0.213	-0.213	0.000	0.000	0.000	0.000
15	A	12	ARG	1	0.828	0.909	17.017	-0.267	-0.267	0.000	0.000	0.000	0.000
16	A	13	TYR	0	-0.019	-0.030	16.610	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	14	GLN	0	-0.054	-0.036	15.322	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	15	ASP	-1	-0.937	-0.966	18.980	0.181	0.181	0.000	0.000	0.000	0.000
19	A	16	ARG	1	0.791	0.884	21.474	-0.231	-0.231	0.000	0.000	0.000	0.000
20	A	17	LEU	0	-0.030	0.003	16.926	0.003	0.003	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.807	-0.892	20.632	0.196	0.196	0.000	0.000	0.000	0.000
22	A	19	GLU	-1	-0.885	-0.925	23.355	0.140	0.140	0.000	0.000	0.000	0.000
23	A	20	ASP	-1	-0.759	-0.853	21.543	0.227	0.227	0.000	0.000	0.000	0.000
24	A	21	VAL	0	-0.056	-0.034	19.781	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	22	GLU	-1	-0.950	-0.980	22.411	0.124	0.124	0.000	0.000	0.000	0.000
26	A	23	PHE	0	-0.030	-0.013	25.481	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	24	THR	0	-0.056	-0.058	21.874	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	25	ILE	0	0.022	0.007	23.089	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	26	ASN	0	-0.078	-0.030	25.439	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	27	TYR	0	-0.069	-0.036	28.015	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	28	GLU	-1	-0.917	-0.949	25.688	0.097	0.097	0.000	0.000	0.000	0.000
32	A	29	LEU	0	-0.018	-0.001	24.355	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	30	PRO	0	0.028	0.007	23.230	0.010	0.010	0.000	0.000	0.000	0.000
34	A	31	LEU	0	0.084	0.024	16.650	0.010	0.010	0.000	0.000	0.000	0.000
35	A	32	SER	0	0.025	0.015	20.244	0.020	0.020	0.000	0.000	0.000	0.000
36	A	33	CYS	0	-0.027	-0.020	22.382	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	34	LEU	0	0.044	0.039	17.581	0.000	0.000	0.000	0.000	0.000	0.000
38	A	35	TRP	0	0.031	0.014	16.951	0.021	0.021	0.000	0.000	0.000	0.000
39	A	36	SER	0	-0.054	-0.045	20.531	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	37	THR	0	-0.033	-0.018	22.211	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	38	ILE	0	0.013	0.019	18.295	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	39	LYS	1	0.787	0.882	21.640	-0.172	-0.172	0.000	0.000	0.000	0.000
43	A	40	ASP	-1	-0.871	-0.922	23.715	0.175	0.175	0.000	0.000	0.000	0.000
44	A	41	PHE	0	-0.034	-0.010	18.259	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	42	SER	0	0.002	-0.021	21.186	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	43	SER	0	-0.050	-0.030	23.306	0.002	0.002	0.000	0.000	0.000	0.000
47	A	44	ASP	-1	-0.840	-0.924	19.182	0.250	0.250	0.000	0.000	0.000	0.000
48	A	45	PHE	0	0.000	-0.008	17.207	0.027	0.027	0.000	0.000	0.000	0.000
49	A	46	GLU	-1	-0.900	-0.943	13.767	0.469	0.469	0.000	0.000	0.000	0.000
50	A	47	GLU	-1	-0.815	-0.908	15.096	0.346	0.346	0.000	0.000	0.000	0.000
51	A	48	LYS	1	0.810	0.925	16.812	-0.184	-0.184	0.000	0.000	0.000	0.000
52	A	49	THR	0	-0.003	0.004	12.271	0.013	0.013	0.000	0.000	0.000	0.000
53	A	50	GLU	-1	-0.850	-0.913	10.276	1.435	1.435	0.000	0.000	0.000	0.000
54	A	51	ALA	0	0.010	0.015	13.161	0.049	0.049	0.000	0.000	0.000	0.000
55	A	52	PHE	0	-0.015	-0.006	13.474	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	53	PHE	0	0.023	-0.012	9.753	0.034	0.034	0.000	0.000	0.000	0.000
57	A	54	ILE	0	-0.058	-0.016	11.575	0.042	0.042	0.000	0.000	0.000	0.000
58	A	55	LEU	0	0.038	0.034	13.076	-0.044	-0.044	0.000	0.000	0.000	0.000
59	A	56	PHE	0	0.008	-0.001	10.516	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	57	LYS	1	0.857	0.925	7.605	-1.344	-1.344	0.000	0.000	0.000	0.000
61	A	58	GLU	-1	-0.761	-0.827	12.209	0.257	0.257	0.000	0.000	0.000	0.000
62	A	59	LEU	0	0.016	0.007	15.306	-0.048	-0.048	0.000	0.000	0.000	0.000
63	A	60	LEU	0	-0.043	-0.020	12.180	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	61	ARG	1	0.809	0.893	13.041	-0.312	-0.312	0.000	0.000	0.000	0.000
65	A	62	ARG	1	0.655	0.774	15.239	-0.238	-0.238	0.000	0.000	0.000	0.000
66	A	63	GLY	0	-0.023	0.006	18.090	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	64	HIS	0	0.054	0.029	19.845	0.000	0.000	0.000	0.000	0.000	0.000
68	A	65	LEU	0	-0.015	0.016	16.562	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	66	LYS	1	0.922	0.960	17.958	-0.090	-0.090	0.000	0.000	0.000	0.000
70	A	67	LEU	0	0.007	-0.001	14.086	0.006	0.006	0.000	0.000	0.000	0.000
71	A	68	GLN	0	0.046	0.040	18.205	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	69	ARG	1	0.909	0.939	19.261	-0.064	-0.064	0.000	0.000	0.000	0.000
73	A	70	ASP	-1	-0.925	-0.960	21.528	0.042	0.042	0.000	0.000	0.000	0.000
74	A	71	GLY	0	-0.014	-0.009	24.994	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	72	GLN	0	-0.029	-0.027	23.623	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	73	ILE	0	0.014	0.012	19.657	0.004	0.004	0.000	0.000	0.000	0.000
77	A	74	ILE	0	-0.036	-0.002	15.868	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	75	GLY	0	-0.013	-0.011	16.643	0.013	0.013	0.000	0.000	0.000	0.000
79	A	76	HIS	1	0.840	0.918	10.952	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	77	THR	0	0.027	0.020	8.398	0.027	0.027	0.000	0.000	0.000	0.000
81	A	78	PRO	0	0.073	0.026	9.978	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	79	GLU	-1	-0.919	-0.973	4.835	0.547	0.547	0.000	0.000	0.000	0.000
83	A	80	GLU	-1	-0.885	-0.946	5.404	-0.332	-0.332	0.000	0.000	0.000	0.000
84	A	81	TRP	0	0.032	0.012	7.252	0.016	0.016	0.000	0.000	0.000	0.000
85	A	82	GLU	-1	-0.826	-0.896	5.835	2.651	2.651	0.000	0.000	0.000	0.000
86	A	83	GLN	0	-0.096	-0.039	2.945	-0.748	0.635	0.302	-0.718	-0.967	-0.006
87	A	84	ILE	0	0.002	-0.006	5.862	0.050	0.050	0.000	0.000	0.000	0.000
88	A	85	PHE	0	0.033	0.000	9.498	0.001	0.001	0.000	0.000	0.000	0.000
89	A	86	ARG	1	0.737	0.818	6.104	-1.647	-1.647	0.000	0.000	0.000	0.000
90	A	87	GLU	-1	-1.019	-0.994	7.422	-0.240	-0.240	0.000	0.000	0.000	0.000
91	A	88	VAL	0	-0.038	-0.011	9.808	-0.060	-0.060	0.000	0.000	0.000	0.000
92	A	89	TRP	0	-0.044	-0.010	12.211	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	90	PRO	0	0.024	0.013	13.963	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	91	GLU	-1	-0.946	-0.985	16.417	0.151	0.151	0.000	0.000	0.000	0.000
95	A	92	TYR	0	-0.038	-0.016	17.825	0.000	0.000	0.000	0.000	0.000	0.000
96	A	93	GLU	-1	-0.784	-0.871	20.679	0.200	0.200	0.000	0.000	0.000	0.000
97	A	94	ILE	0	-0.036	-0.039	21.781	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	95	GLU	-1	-0.915	-0.959	24.227	0.090	0.090	0.000	0.000	0.000	0.000
99	A	96	PRO	0	-0.021	-0.013	24.049	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	97	ASN	0	0.068	0.030	27.306	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	98	PRO	0	-0.104	-0.050	30.192	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	99	LEU	0	-0.033	-0.010	29.870	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	100	PRO	0	-0.017	0.018	28.222	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	101	GLY	0	0.010	-0.006	31.419	0.001	0.001	0.000	0.000	0.000	0.000
105	A	102	TYR	0	-0.019	-0.009	26.793	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	103	ALA	0	0.000	-0.009	30.431	0.003	0.003	0.000	0.000	0.000	0.000
107	A	104	PRO	0	-0.023	-0.005	29.783	0.003	0.003	0.000	0.000	0.000	0.000
108	A	105	PHE	0	0.056	0.019	22.768	0.005	0.005	0.000	0.000	0.000	0.000
109	A	106	ASP	-1	-0.819	-0.918	24.370	0.139	0.139	0.000	0.000	0.000	0.000
110	A	107	ILE	0	0.030	0.011	17.367	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	108	GLY	0	0.012	0.012	21.095	0.008	0.008	0.000	0.000	0.000	0.000
112	A	109	MET	0	-0.046	-0.014	23.449	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	110	TRP	0	0.063	0.025	14.827	0.015	0.015	0.000	0.000	0.000	0.000
114	A	111	LEU	0	-0.051	-0.030	16.740	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	112	THR	0	-0.092	-0.046	20.543	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	113	VAL	0	-0.071	-0.039	23.756	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	114	GLU	-1	-0.955	-0.982	20.779	0.092	0.092	0.000	0.000	0.000	0.000
118	A	115	ALA	0	-0.009	0.039	17.673	0.008	0.008	0.000	0.000	0.000	0.000
119	A	116	PRO	0	-0.037	-0.026	13.620	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	117	ALA	0	-0.044	-0.018	16.320	-0.026	-0.026	0.000	0.000	0.000	0.000
121	A	118	TYR	0	-0.016	-0.006	18.009	0.023	0.023	0.000	0.000	0.000	0.000
122	A	119	ALA	0	0.006	-0.009	20.189	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	120	VAL	0	-0.034	0.000	21.055	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	121	TRP	0	0.022	0.016	21.704	0.014	0.014	0.000	0.000	0.000	0.000
125	A	122	ILE	0	-0.062	-0.038	22.675	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	123	ASP	-1	-0.821	-0.914	25.319	0.085	0.085	0.000	0.000	0.000	0.000
127	A	124	PRO	0	-0.030	-0.038	26.976	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	125	GLU	-1	-1.028	-0.993	28.292	0.059	0.059	0.000	0.000	0.000	0.000
129	A	126	ASP	-1	-0.926	-0.975	31.945	0.051	0.051	0.000	0.000	0.000	0.000
130	A	127	GLY	0	-0.070	-0.018	28.267	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	128	SER	0	-0.080	-0.039	28.529	0.000	0.000	0.000	0.000	0.000	0.000
132	A	129	GLU	-1	-0.878	-0.951	25.699	0.076	0.076	0.000	0.000	0.000	0.000
133	A	130	TYR	0	-0.004	0.015	27.232	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	131	TRP	0	-0.056	-0.041	25.098	0.009	0.009	0.000	0.000	0.000	0.000

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