FMO DATABASE

FMODB ID: GYQ71

Calculation Name: 1O50-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O50

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X033

Base Structure: X-ray

Registration Date: 2023-09-26

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	141
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1289382.039516
FMO2-HF: Nuclear repulsion	1231945.625187
FMO2-HF: Total energy	-57436.414328
FMO2-MP2: Total energy	-57600.142912

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:HIS)

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

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.
-20.431	-10.898	2.56	-4.378	-7.714	-0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / 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	HIS	0	0.010	0.012	3.334	-4.885	-1.533	0.010	-1.630	-1.732	0.006
4	A	1	MET	0	-0.001	0.023	2.630	-2.316	-1.149	0.839	-0.479	-1.527	0.002
5	A	2	LYS	1	0.800	0.898	5.792	-0.614	-0.614	0.000	0.000	0.000	0.000
6	A	3	VAL	0	0.058	0.031	8.641	-0.220	-0.220	0.000	0.000	0.000	0.000
7	A	4	LYS	1	0.851	0.896	11.076	-0.127	-0.127	0.000	0.000	0.000	0.000
8	A	5	ASP	-1	-0.856	-0.902	9.618	-0.195	-0.195	0.000	0.000	0.000	0.000
9	A	6	VAL	0	-0.024	-0.023	8.008	-0.262	-0.262	0.000	0.000	0.000	0.000
10	A	7	CYS	0	-0.042	-0.006	11.249	0.038	0.038	0.000	0.000	0.000	0.000
11	A	8	LYS	1	0.922	0.951	14.492	0.545	0.545	0.000	0.000	0.000	0.000
12	A	9	LEU	0	-0.040	0.004	10.032	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	10	ILE	0	-0.019	-0.015	14.589	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	11	SER	0	-0.033	-0.007	17.532	0.049	0.049	0.000	0.000	0.000	0.000
15	A	12	LEU	0	-0.020	-0.009	17.289	0.040	0.040	0.000	0.000	0.000	0.000
16	A	13	LYS	1	0.813	0.882	21.368	0.360	0.360	0.000	0.000	0.000	0.000
17	A	14	PRO	0	-0.016	-0.005	23.011	0.005	0.005	0.000	0.000	0.000	0.000
18	A	15	THR	0	0.031	0.029	25.057	0.028	0.028	0.000	0.000	0.000	0.000
19	A	16	VAL	0	-0.022	-0.008	27.532	0.003	0.003	0.000	0.000	0.000	0.000
20	A	17	VAL	0	-0.020	-0.005	29.682	0.004	0.004	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.769	-0.863	32.767	-0.110	-0.110	0.000	0.000	0.000	0.000
22	A	19	GLU	-1	-0.827	-0.926	34.921	-0.092	-0.092	0.000	0.000	0.000	0.000
23	A	20	ASP	-1	-0.923	-0.962	36.345	-0.107	-0.107	0.000	0.000	0.000	0.000
24	A	21	THR	0	-0.012	0.000	35.887	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	22	PRO	0	0.030	0.005	37.619	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	23	ILE	0	-0.003	-0.019	35.331	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	24	GLU	-1	-0.967	-0.974	36.243	-0.152	-0.152	0.000	0.000	0.000	0.000
28	A	25	GLU	-1	-0.798	-0.898	36.379	-0.177	-0.177	0.000	0.000	0.000	0.000
29	A	26	ILE	0	-0.027	-0.022	31.572	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	27	VAL	0	-0.034	-0.015	32.368	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	28	ASP	-1	-0.864	-0.931	33.271	-0.203	-0.203	0.000	0.000	0.000	0.000
32	A	29	ARG	1	0.788	0.871	31.581	0.196	0.196	0.000	0.000	0.000	0.000
33	A	30	ILE	0	-0.047	-0.017	27.959	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	31	LEU	0	-0.066	-0.037	29.424	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	32	GLU	-1	-0.909	-0.932	30.666	-0.295	-0.295	0.000	0.000	0.000	0.000
36	A	33	ASP	-1	-0.816	-0.907	25.695	-0.430	-0.430	0.000	0.000	0.000	0.000
37	A	34	PRO	0	0.034	0.030	26.704	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	35	VAL	0	-0.065	-0.030	20.483	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	36	THR	0	-0.009	-0.002	21.739	-0.039	-0.039	0.000	0.000	0.000	0.000
40	A	37	ARG	1	0.779	0.882	18.486	0.618	0.618	0.000	0.000	0.000	0.000
41	A	38	THR	0	-0.098	-0.071	20.956	0.026	0.026	0.000	0.000	0.000	0.000
42	A	39	VAL	0	0.048	0.052	23.711	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	40	TYR	0	-0.023	-0.031	21.077	0.013	0.013	0.000	0.000	0.000	0.000
44	A	41	VAL	0	0.003	0.000	27.307	0.005	0.005	0.000	0.000	0.000	0.000
45	A	42	ALA	0	0.007	-0.006	29.714	0.004	0.004	0.000	0.000	0.000	0.000
46	A	43	ARG	1	0.784	0.855	31.599	0.094	0.094	0.000	0.000	0.000	0.000
47	A	44	ASP	-1	-0.858	-0.922	33.686	-0.068	-0.068	0.000	0.000	0.000	0.000
48	A	45	ASN	0	-0.070	-0.044	31.566	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	46	LYS	1	0.774	0.883	29.474	0.045	0.045	0.000	0.000	0.000	0.000
50	A	47	LEU	0	-0.020	-0.010	23.663	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	48	VAL	0	-0.032	-0.025	27.859	0.015	0.015	0.000	0.000	0.000	0.000
52	A	49	GLY	0	0.038	0.019	27.985	0.011	0.011	0.000	0.000	0.000	0.000
53	A	50	MET	0	-0.082	-0.007	22.269	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	51	ILE	0	0.026	0.012	26.792	0.016	0.016	0.000	0.000	0.000	0.000
55	A	52	PRO	0	0.046	0.028	23.547	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	53	VAL	0	0.048	0.025	25.005	0.026	0.026	0.000	0.000	0.000	0.000
57	A	54	MET	0	-0.030	-0.018	24.484	0.032	0.032	0.000	0.000	0.000	0.000
58	A	55	HIS	0	-0.041	-0.026	26.447	0.012	0.012	0.000	0.000	0.000	0.000
59	A	56	LEU	0	0.090	0.042	28.583	0.017	0.017	0.000	0.000	0.000	0.000
60	A	57	LEU	0	0.010	0.019	28.853	0.015	0.015	0.000	0.000	0.000	0.000
61	A	58	LYS	1	0.934	0.968	26.329	0.243	0.243	0.000	0.000	0.000	0.000
62	A	59	VAL	0	0.005	0.008	32.397	0.015	0.015	0.000	0.000	0.000	0.000
63	A	60	SER	0	-0.014	-0.019	34.381	0.013	0.013	0.000	0.000	0.000	0.000
64	A	61	GLY	0	0.006	-0.006	35.135	0.008	0.008	0.000	0.000	0.000	0.000
65	A	62	PHE	0	-0.020	-0.016	36.664	0.011	0.011	0.000	0.000	0.000	0.000
66	A	63	HIS	0	-0.052	-0.032	38.599	0.014	0.014	0.000	0.000	0.000	0.000
67	A	64	PHE	0	-0.014	-0.009	38.799	0.007	0.007	0.000	0.000	0.000	0.000
68	A	65	PHE	0	-0.033	-0.019	37.993	0.001	0.001	0.000	0.000	0.000	0.000
69	A	66	GLY	0	0.001	0.021	41.625	0.004	0.004	0.000	0.000	0.000	0.000
70	A	67	PHE	0	-0.042	-0.021	33.427	0.004	0.004	0.000	0.000	0.000	0.000
71	A	68	ILE	0	0.025	0.001	36.193	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	69	PRO	0	-0.039	-0.008	31.271	0.004	0.004	0.000	0.000	0.000	0.000
73	A	77	SER	0	0.000	-0.007	34.506	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	78	MET	0	0.032	0.028	34.567	0.002	0.002	0.000	0.000	0.000	0.000
75	A	79	LYS	1	0.919	0.952	37.322	0.071	0.071	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.954	0.979	39.941	0.071	0.071	0.000	0.000	0.000	0.000
77	A	81	LEU	0	0.066	0.049	37.752	0.004	0.004	0.000	0.000	0.000	0.000
78	A	82	ILE	0	-0.085	-0.058	41.826	0.003	0.003	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.025	-0.005	42.514	0.000	0.000	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.788	0.902	40.260	0.097	0.097	0.000	0.000	0.000	0.000
81	A	85	ASN	0	0.059	0.053	38.582	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	86	ALA	0	0.077	0.031	33.619	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	87	SER	0	-0.021	-0.029	34.369	0.001	0.001	0.000	0.000	0.000	0.000
84	A	88	GLU	-1	-0.806	-0.881	36.290	-0.093	-0.093	0.000	0.000	0.000	0.000
85	A	89	ILE	0	-0.054	-0.036	32.722	0.000	0.000	0.000	0.000	0.000	0.000
86	A	90	MET	0	-0.040	-0.001	30.414	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	91	LEU	0	-0.029	-0.008	26.157	0.012	0.012	0.000	0.000	0.000	0.000
88	A	92	ASP	-1	-0.845	-0.933	26.137	-0.090	-0.090	0.000	0.000	0.000	0.000
89	A	93	PRO	0	-0.068	-0.023	24.116	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	94	VAL	0	0.024	-0.002	18.033	0.018	0.018	0.000	0.000	0.000	0.000
91	A	95	TYR	0	-0.024	-0.021	18.911	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	96	VAL	0	0.001	0.009	13.550	0.013	0.013	0.000	0.000	0.000	0.000
93	A	97	HIS	1	0.806	0.874	15.108	0.043	0.043	0.000	0.000	0.000	0.000
94	A	98	MET	0	0.061	0.022	14.268	-0.060	-0.060	0.000	0.000	0.000	0.000
95	A	99	ASP	-1	-0.846	-0.922	12.514	0.157	0.157	0.000	0.000	0.000	0.000
96	A	100	THR	0	0.039	0.029	10.762	0.155	0.155	0.000	0.000	0.000	0.000
97	A	101	PRO	0	0.034	0.010	6.038	-0.141	-0.141	0.000	0.000	0.000	0.000
98	A	102	LEU	0	0.014	0.005	4.583	-0.219	-0.089	-0.001	-0.007	-0.121	0.000
99	A	103	GLU	-1	-0.931	-0.974	3.331	-2.036	-0.740	0.053	-0.620	-0.729	-0.005
100	A	104	GLU	-1	-0.876	-0.941	5.924	0.181	0.181	0.000	0.000	0.000	0.000
101	A	105	ALA	0	0.003	-0.006	9.163	0.046	0.046	0.000	0.000	0.000	0.000
102	A	106	LEU	0	-0.013	-0.010	6.698	0.026	0.026	0.000	0.000	0.000	0.000
103	A	107	LYS	1	0.823	0.896	9.836	0.197	0.197	0.000	0.000	0.000	0.000
104	A	108	LEU	0	0.000	0.004	11.619	0.058	0.058	0.000	0.000	0.000	0.000
105	A	109	MET	0	-0.018	0.009	13.326	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	110	ILE	0	-0.009	-0.002	11.822	0.045	0.045	0.000	0.000	0.000	0.000
107	A	111	ASP	-1	-0.842	-0.906	15.214	-0.108	-0.108	0.000	0.000	0.000	0.000
108	A	112	ASN	0	-0.041	-0.028	17.469	0.074	0.074	0.000	0.000	0.000	0.000
109	A	113	ASN	0	-0.105	-0.049	18.933	0.011	0.011	0.000	0.000	0.000	0.000
110	A	114	ILE	0	-0.011	0.005	17.817	0.016	0.016	0.000	0.000	0.000	0.000
111	A	115	GLN	0	0.032	0.003	16.551	-0.103	-0.103	0.000	0.000	0.000	0.000
112	A	116	GLU	-1	-0.755	-0.854	16.967	-0.555	-0.555	0.000	0.000	0.000	0.000
113	A	117	MET	0	-0.014	0.026	13.925	0.074	0.074	0.000	0.000	0.000	0.000
114	A	118	PRO	0	0.027	0.038	18.365	-0.039	-0.039	0.000	0.000	0.000	0.000
115	A	119	VAL	0	-0.021	-0.025	16.465	0.012	0.012	0.000	0.000	0.000	0.000
116	A	120	VAL	0	0.018	0.005	18.830	0.014	0.014	0.000	0.000	0.000	0.000
117	A	121	ASP	-1	-0.764	-0.871	20.093	-0.053	-0.053	0.000	0.000	0.000	0.000
118	A	122	GLU	-1	-0.863	-0.925	20.770	0.061	0.061	0.000	0.000	0.000	0.000
119	A	123	LYS	1	0.732	0.850	23.691	0.076	0.076	0.000	0.000	0.000	0.000
120	A	124	GLY	0	0.050	0.037	25.356	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	125	GLU	-1	-0.776	-0.859	25.872	-0.083	-0.083	0.000	0.000	0.000	0.000
122	A	126	ILE	0	-0.002	-0.006	23.141	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	127	VAL	0	-0.033	-0.018	20.764	0.008	0.008	0.000	0.000	0.000	0.000
124	A	128	GLY	0	-0.024	-0.017	19.969	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	129	ASH	0	-0.041	-0.056	19.207	0.040	0.040	0.000	0.000	0.000	0.000
126	A	130	LEU	0	0.025	0.026	11.761	-0.045	-0.045	0.000	0.000	0.000	0.000
127	A	131	ASN	0	0.048	0.022	14.977	-0.045	-0.045	0.000	0.000	0.000	0.000
128	A	132	SER	0	0.026	-0.020	12.802	-0.151	-0.151	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.030	-0.008	11.990	-0.209	-0.209	0.000	0.000	0.000	0.000
130	A	134	GLU	-1	-0.742	-0.881	12.104	-1.129	-1.129	0.000	0.000	0.000	0.000
131	A	135	ILE	0	0.030	0.008	7.462	-0.355	-0.355	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.026	-0.013	7.227	-0.712	-0.712	0.000	0.000	0.000	0.000
133	A	137	LEU	0	-0.028	-0.008	8.652	-0.463	-0.463	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.048	0.007	6.238	-0.284	-0.284	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.040	-0.020	2.399	-2.250	-1.681	0.709	-0.271	-1.007	-0.002
136	A	140	TRP	0	-0.019	0.005	4.573	-1.506	-1.439	-0.001	-0.009	-0.057	0.000
137	A	141	LYS	1	0.818	0.904	7.298	3.005	3.005	0.000	0.000	0.000	0.000
138	A	142	GLY	0	0.068	0.057	4.995	0.752	0.752	0.000	0.000	0.000	0.000
139	A	143	ARG	1	0.857	0.920	5.122	1.139	1.139	0.000	0.000	0.000	0.000
140	A	144	GLU	-1	-0.688	-0.821	3.121	-7.920	-6.552	0.070	-0.596	-0.841	-0.005
141	A	145	LYS	1	0.800	0.884	2.556	-0.183	1.401	0.881	-0.766	-1.700	-0.010

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