FMO DATABASE

FMODB ID: 17V4Z

Calculation Name: 1OHQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OHQ

Chain ID: A

ChEMBL ID:

UniProt ID: P01764

Base Structure: X-ray

Registration Date: 2023-06-26

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	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	119
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-933307.572939
FMO2-HF: Nuclear repulsion	887873.472866
FMO2-HF: Total energy	-45434.100074
FMO2-MP2: Total energy	-45565.822769

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:1:GLU)

Summations of interaction energy for fragment #1(A:1:GLU)

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.
26.033	26.326	10.127	-5.261	-5.159	0.054

Interaction energy analysis for fragmet #1(A:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.919 / q_NPA : -0.963

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	3	GLN	0	-0.084	-0.040	1.822	-26.828	-27.037	10.127	-5.095	-4.824	0.055
4	A	4	LEU	0	0.009	-0.005	5.287	-3.810	-3.768	-0.001	-0.004	-0.037	0.000
5	A	5	LEU	0	0.000	0.012	9.026	-0.362	-0.362	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.803	-0.888	11.274	17.530	17.530	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.005	-0.003	14.845	-0.219	-0.219	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.006	0.007	18.053	-0.345	-0.345	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.032	-0.002	21.386	0.302	0.302	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.007	0.006	23.540	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.038	-0.018	26.181	-0.065	-0.065	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.014	-0.001	29.808	-0.156	-0.156	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.027	0.011	32.294	-0.191	-0.191	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.000	-0.021	35.004	0.164	0.164	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.031	-0.005	35.994	-0.194	-0.194	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.016	0.005	34.208	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.046	-0.039	30.642	0.031	0.031	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.013	0.014	25.820	0.095	0.095	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.907	0.968	21.794	-13.455	-13.455	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.002	0.021	19.836	0.152	0.152	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.012	-0.023	18.296	-0.549	-0.549	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.050	-0.021	13.305	0.049	0.049	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.009	0.010	12.961	-0.377	-0.377	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.034	0.031	9.726	1.791	1.791	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.012	0.000	5.610	-2.598	-2.598	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.043	0.024	4.405	3.292	3.300	-0.001	-0.046	0.039	0.000
27	A	27	PHE	0	0.019	0.005	5.320	-2.236	-2.106	-0.001	-0.008	-0.121	0.000
28	A	28	ARG	1	0.913	0.976	8.025	-21.820	-21.820	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.025	0.005	11.823	-0.538	-0.538	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.106	-0.071	13.753	-0.671	-0.671	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.896	-0.948	13.186	17.441	17.441	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.822	-0.901	11.108	20.713	20.713	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.908	-0.947	14.614	13.587	13.587	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.040	-0.015	12.297	0.980	0.980	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.003	-0.025	16.628	-1.237	-1.237	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.024	-0.006	17.214	0.859	0.859	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.017	0.009	18.550	-0.800	-0.800	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.760	0.873	19.887	-10.448	-10.448	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.060	0.045	20.682	0.187	0.187	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.018	0.004	23.392	0.013	0.013	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.007	0.004	26.758	0.017	0.017	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.005	-0.015	28.443	-0.298	-0.298	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.902	0.957	28.821	-9.980	-9.980	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.019	0.009	26.365	0.065	0.065	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.040	0.005	19.740	0.275	0.275	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.839	-0.896	23.564	10.178	10.178	0.000	0.000	0.000	0.000
47	A	47	TRP	0	0.028	0.021	17.108	0.115	0.115	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.019	-0.010	22.605	-0.530	-0.530	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.040	-0.047	23.072	-0.414	-0.414	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.046	0.016	21.018	0.419	0.419	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.037	-0.018	19.645	-0.651	-0.651	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.030	0.015	19.789	0.497	0.497	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.088	0.056	18.670	-0.469	-0.469	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.009	0.009	19.604	-0.180	-0.180	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.012	-0.032	22.252	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.019	0.029	23.128	-0.188	-0.188	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.045	-0.012	24.138	-0.232	-0.232	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.009	-0.016	24.691	0.290	0.290	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.040	0.009	24.967	-0.609	-0.609	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.000	0.002	26.317	0.389	0.389	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.071	0.047	27.971	-0.329	-0.329	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.848	-0.938	29.613	8.811	8.811	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.027	-0.002	31.198	-0.100	-0.100	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.008	-0.010	27.877	-0.185	-0.185	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.880	0.945	31.266	-9.177	-9.177	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.006	0.003	32.702	-0.270	-0.270	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.712	0.847	31.752	-9.489	-9.489	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.013	-0.011	26.451	0.164	0.164	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.036	-0.016	27.449	-0.283	-0.283	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.009	0.015	20.207	0.304	0.304	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.018	-0.017	22.479	-0.233	-0.233	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.916	0.952	17.729	-14.417	-14.417	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.787	-0.852	19.528	13.787	13.787	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.068	0.007	17.756	1.098	1.098	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.101	-0.062	17.251	0.854	0.854	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.904	0.939	17.082	-13.660	-13.660	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.063	-0.030	10.841	-0.553	-0.553	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.005	-0.007	13.846	1.266	1.266	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.002	0.006	15.955	-1.110	-1.110	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.029	-0.035	17.702	0.349	0.349	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.037	0.011	20.677	-0.247	-0.247	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.031	-0.025	23.033	0.233	0.233	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.023	0.005	24.178	-0.297	-0.297	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.063	0.023	28.190	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.017	-0.004	31.936	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.019	0.017	28.738	-0.115	-0.115	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.865	0.906	32.734	-9.002	-9.002	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.061	0.018	32.735	0.258	0.258	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.878	-0.922	32.849	9.125	9.125	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.750	-0.851	28.867	10.009	10.009	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.008	0.008	27.706	0.490	0.490	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.023	-0.001	24.729	-0.170	-0.170	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.003	0.007	19.248	0.024	0.024	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.047	-0.051	20.281	-0.137	-0.137	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.009	0.005	14.863	0.385	0.385	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.020	-0.002	13.283	0.930	0.930	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.062	0.042	11.465	-0.408	-0.408	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.008	-0.001	13.534	-0.702	-0.702	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.028	-0.032	14.365	0.767	0.767	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.950	-0.974	14.893	15.058	15.058	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.080	-0.021	10.516	-0.592	-0.592	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.014	-0.002	12.558	-0.533	-0.533	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.039	-0.024	8.784	-0.336	-0.336	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.933	-0.971	3.868	37.600	37.922	0.003	-0.108	-0.216	-0.001
105	A	106	PRO	0	-0.024	-0.012	7.880	-1.750	-1.750	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.027	-0.012	9.442	-1.744	-1.744	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.039	0.019	9.373	1.376	1.376	0.000	0.000	0.000	0.000
108	A	109	PHE	0	-0.001	-0.010	7.495	1.304	1.304	0.000	0.000	0.000	0.000
109	A	110	TRP	0	-0.016	-0.025	9.283	-2.385	-2.385	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.025	0.022	9.262	2.344	2.344	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.009	-0.016	11.264	0.771	0.771	0.000	0.000	0.000	0.000
112	A	113	GLY	0	-0.006	0.007	12.890	-0.969	-0.969	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.054	-0.053	16.442	-0.072	-0.072	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.041	-0.023	19.173	-0.490	-0.490	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.008	0.016	22.747	-0.144	-0.144	0.000	0.000	0.000	0.000
116	A	117	THR	0	-0.036	-0.039	25.403	-0.184	-0.184	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.013	0.017	28.990	-0.066	-0.066	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.003	-0.004	32.311	-0.110	-0.110	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.015	0.009	35.527	0.081	0.081	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:1:GLU)