FMO DATABASE

FMODB ID: 52ZNZ

Calculation Name: 3OQ4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OQ4

Chain ID: A

ChEMBL ID:

UniProt ID: P32325

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

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	124
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1071954.610508
FMO2-HF: Nuclear repulsion	1021133.756882
FMO2-HF: Total energy	-50820.853626
FMO2-MP2: Total energy	-50969.376324

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:119:HIS)

Summations of interaction energy for fragment #1(A:119: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.
3.444	8.767	3.483	-3.843	-4.962	0.001

Interaction energy analysis for fragmet #1(A:119:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.070 / q_NPA : 0.046

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	121	LYS	1	0.855	0.920	3.293	-2.543	1.421	0.326	-2.211	-2.079	0.008
4	A	122	ARG	1	1.000	0.996	4.583	4.303	4.488	-0.001	-0.010	-0.174	0.000
5	A	123	ASP	-1	-0.787	-0.874	5.646	-0.185	-0.185	0.000	0.000	0.000	0.000
6	A	124	SER	0	-0.040	-0.032	7.776	-0.117	-0.117	0.000	0.000	0.000	0.000
7	A	125	ARG	1	0.905	0.959	10.067	0.523	0.523	0.000	0.000	0.000	0.000
8	A	126	ILE	0	-0.006	-0.007	9.884	-0.114	-0.114	0.000	0.000	0.000	0.000
9	A	127	TYR	0	0.043	0.038	14.303	0.086	0.086	0.000	0.000	0.000	0.000
10	A	128	PHE	0	-0.016	-0.023	13.440	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	129	ASP	-1	-0.746	-0.845	18.609	-0.113	-0.113	0.000	0.000	0.000	0.000
12	A	130	ILE	0	-0.039	-0.021	22.170	0.019	0.019	0.000	0.000	0.000	0.000
13	A	131	THR	0	-0.056	-0.026	24.666	0.018	0.018	0.000	0.000	0.000	0.000
14	A	132	ASP	-1	-0.797	-0.884	26.233	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	133	ASP	-1	-0.811	-0.923	28.524	-0.122	-0.122	0.000	0.000	0.000	0.000
16	A	134	VAL	0	-0.005	0.008	29.119	0.000	0.000	0.000	0.000	0.000	0.000
17	A	135	GLU	-1	-0.923	-0.950	31.702	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	136	MET	0	-0.047	-0.017	27.200	0.006	0.006	0.000	0.000	0.000	0.000
19	A	137	ASN	0	0.051	0.028	32.962	0.012	0.012	0.000	0.000	0.000	0.000
20	A	138	THR	0	0.098	0.032	32.101	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	139	TYR	0	0.029	0.031	30.911	0.007	0.007	0.000	0.000	0.000	0.000
22	A	140	ASN	0	-0.030	-0.013	28.915	0.006	0.006	0.000	0.000	0.000	0.000
23	A	141	LYS	1	0.967	0.970	26.043	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	142	SER	0	-0.022	-0.031	26.336	0.009	0.009	0.000	0.000	0.000	0.000
25	A	143	LYS	1	0.794	0.910	24.691	-0.062	-0.062	0.000	0.000	0.000	0.000
26	A	144	MET	0	0.023	0.011	23.054	0.009	0.009	0.000	0.000	0.000	0.000
27	A	145	ASP	-1	-0.732	-0.853	21.716	0.047	0.047	0.000	0.000	0.000	0.000
28	A	146	LYS	1	0.959	0.974	20.891	-0.148	-0.148	0.000	0.000	0.000	0.000
29	A	147	ARG	1	0.881	0.942	18.622	0.033	0.033	0.000	0.000	0.000	0.000
30	A	148	ARG	1	0.858	0.912	16.988	-0.107	-0.107	0.000	0.000	0.000	0.000
31	A	149	ASP	-1	-0.801	-0.875	16.043	0.233	0.233	0.000	0.000	0.000	0.000
32	A	150	LEU	0	-0.050	-0.023	14.539	0.077	0.077	0.000	0.000	0.000	0.000
33	A	151	LEU	0	0.017	0.001	12.497	0.058	0.058	0.000	0.000	0.000	0.000
34	A	152	LYS	1	0.868	0.931	11.217	-0.283	-0.283	0.000	0.000	0.000	0.000
35	A	153	ARG	1	0.950	0.992	11.187	-0.391	-0.391	0.000	0.000	0.000	0.000
36	A	154	GLY	0	0.054	0.043	8.361	0.291	0.291	0.000	0.000	0.000	0.000
37	A	155	PHE	0	0.002	-0.025	6.632	0.054	0.054	0.000	0.000	0.000	0.000
38	A	156	LEU	0	-0.030	-0.013	6.984	0.114	0.114	0.000	0.000	0.000	0.000
39	A	157	THR	0	-0.021	-0.017	5.360	0.403	0.403	0.000	0.000	0.000	0.000
40	A	158	LEU	0	-0.041	-0.014	2.127	0.547	0.564	3.073	-1.087	-2.003	-0.003
41	A	159	GLY	0	0.008	0.013	3.259	-0.025	0.823	0.084	-0.466	-0.466	-0.004
42	A	160	ALA	0	-0.062	-0.029	5.546	-0.744	-0.744	0.000	0.000	0.000	0.000
43	A	161	GLN	0	0.003	0.000	8.214	0.172	0.172	0.000	0.000	0.000	0.000
44	A	162	ILE	0	-0.019	-0.021	11.101	-0.172	-0.172	0.000	0.000	0.000	0.000
45	A	163	THR	0	-0.013	-0.015	14.200	0.039	0.039	0.000	0.000	0.000	0.000
46	A	164	GLN	0	-0.016	-0.009	17.612	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	165	PHE	0	0.025	0.010	20.936	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	166	PHE	0	0.027	0.012	21.035	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	167	ASP	-1	-0.777	-0.858	21.207	-0.201	-0.201	0.000	0.000	0.000	0.000
50	A	168	THR	0	0.044	0.002	21.694	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	169	THR	0	-0.072	-0.044	17.475	-0.044	-0.044	0.000	0.000	0.000	0.000
52	A	170	VAL	0	-0.037	-0.015	16.680	-0.047	-0.047	0.000	0.000	0.000	0.000
53	A	171	THR	0	-0.042	-0.043	13.451	-0.141	-0.141	0.000	0.000	0.000	0.000
54	A	172	ILE	0	-0.053	-0.026	11.371	-0.091	-0.091	0.000	0.000	0.000	0.000
55	A	173	VAL	0	0.029	0.022	15.613	0.086	0.086	0.000	0.000	0.000	0.000
56	A	174	ILE	0	-0.052	-0.017	12.935	-0.041	-0.041	0.000	0.000	0.000	0.000
57	A	175	THR	0	-0.007	-0.044	17.620	0.059	0.059	0.000	0.000	0.000	0.000
58	A	176	ARG	1	0.714	0.799	21.034	0.006	0.006	0.000	0.000	0.000	0.000
59	A	177	ARG	1	0.794	0.885	23.624	0.148	0.148	0.000	0.000	0.000	0.000
60	A	178	SER	0	-0.032	-0.023	25.191	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	179	VAL	0	-0.021	-0.027	22.054	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	180	GLU	-1	-0.884	-0.927	25.444	-0.228	-0.228	0.000	0.000	0.000	0.000
63	A	181	ASN	0	0.003	-0.019	28.291	0.002	0.002	0.000	0.000	0.000	0.000
64	A	182	ILE	0	-0.008	-0.002	24.752	0.008	0.008	0.000	0.000	0.000	0.000
65	A	183	TYR	0	-0.056	-0.019	29.366	0.006	0.006	0.000	0.000	0.000	0.000
66	A	184	LEU	0	0.013	0.019	32.408	0.009	0.009	0.000	0.000	0.000	0.000
67	A	185	LEU	0	-0.051	-0.007	28.962	0.014	0.014	0.000	0.000	0.000	0.000
68	A	186	LYS	1	0.994	0.993	33.066	0.093	0.093	0.000	0.000	0.000	0.000
69	A	187	ASP	-1	-0.780	-0.870	32.303	-0.214	-0.214	0.000	0.000	0.000	0.000
70	A	188	THR	0	0.032	0.001	31.424	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	189	ASP	-1	-0.818	-0.873	28.035	-0.154	-0.154	0.000	0.000	0.000	0.000
72	A	190	ILE	0	0.017	0.006	22.973	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	191	LEU	0	0.005	0.001	23.096	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	192	SER	0	0.019	-0.004	25.455	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	193	ARG	1	0.905	0.958	26.138	0.170	0.170	0.000	0.000	0.000	0.000
76	A	194	ALA	0	0.037	0.011	21.733	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	195	LYS	1	0.893	0.950	21.813	0.405	0.405	0.000	0.000	0.000	0.000
78	A	196	LYS	1	0.844	0.908	24.719	0.202	0.202	0.000	0.000	0.000	0.000
79	A	197	ASN	0	-0.063	-0.037	22.073	0.000	0.000	0.000	0.000	0.000	0.000
80	A	198	TYR	0	-0.011	-0.002	20.633	-0.051	-0.051	0.000	0.000	0.000	0.000
81	A	199	MET	0	-0.035	0.025	18.137	-0.070	-0.070	0.000	0.000	0.000	0.000
82	A	200	LYS	1	0.903	0.951	12.485	1.333	1.333	0.000	0.000	0.000	0.000
83	A	201	VAL	0	0.027	0.010	17.851	0.043	0.043	0.000	0.000	0.000	0.000
84	A	202	TRP	0	-0.050	-0.034	11.313	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	203	SER	0	0.110	0.042	18.346	0.020	0.020	0.000	0.000	0.000	0.000
86	A	204	TYR	0	0.035	0.004	17.218	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	205	GLU	-1	-0.810	-0.882	16.501	-0.164	-0.164	0.000	0.000	0.000	0.000
88	A	206	LYS	1	0.844	0.941	13.685	0.718	0.718	0.000	0.000	0.000	0.000
89	A	207	ALA	0	-0.009	-0.007	13.248	-0.114	-0.114	0.000	0.000	0.000	0.000
90	A	208	ALA	0	0.030	0.005	12.031	-0.072	-0.072	0.000	0.000	0.000	0.000
91	A	209	ARG	1	0.929	0.961	12.571	0.409	0.409	0.000	0.000	0.000	0.000
92	A	210	PHE	0	-0.013	-0.011	7.181	0.023	0.023	0.000	0.000	0.000	0.000
93	A	211	LEU	0	0.027	0.016	7.621	-0.199	-0.199	0.000	0.000	0.000	0.000
94	A	212	LYS	1	0.993	0.997	8.113	0.075	0.075	0.000	0.000	0.000	0.000
95	A	213	ASN	0	-0.093	-0.049	9.832	0.166	0.166	0.000	0.000	0.000	0.000
96	A	214	LEU	0	-0.033	-0.009	3.642	-0.455	-0.206	0.002	-0.069	-0.181	0.000
97	A	215	ASP	-1	-0.895	-0.934	5.168	-0.021	0.039	-0.001	0.000	-0.059	0.000
98	A	216	VAL	0	-0.042	-0.017	5.362	0.452	0.452	0.000	0.000	0.000	0.000
99	A	217	ASP	-1	-0.866	-0.940	7.980	0.261	0.261	0.000	0.000	0.000	0.000
100	A	218	LEU	0	-0.003	-0.023	11.053	0.103	0.103	0.000	0.000	0.000	0.000
101	A	219	ASP	-1	-0.813	-0.905	13.282	0.328	0.328	0.000	0.000	0.000	0.000
102	A	220	HIS	0	0.019	0.028	12.962	0.038	0.038	0.000	0.000	0.000	0.000
103	A	221	LEU	0	-0.027	0.012	9.187	0.054	0.054	0.000	0.000	0.000	0.000
104	A	222	SER	0	-0.117	-0.070	13.476	-0.056	-0.056	0.000	0.000	0.000	0.000
105	A	223	LYS	1	0.990	0.990	17.268	-0.519	-0.519	0.000	0.000	0.000	0.000
106	A	224	THR	0	-0.026	-0.027	20.533	-0.034	-0.034	0.000	0.000	0.000	0.000
107	A	225	LYS	1	0.921	0.968	20.952	-0.311	-0.311	0.000	0.000	0.000	0.000
108	A	226	SER	0	0.102	0.039	17.847	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	227	ALA	0	-0.006	-0.002	19.921	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	228	SER	0	-0.012	-0.001	22.975	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	229	LEU	0	-0.038	-0.029	19.497	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	230	ALA	0	0.038	0.031	23.275	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	231	ALA	0	-0.028	-0.032	24.993	0.014	0.014	0.000	0.000	0.000	0.000
114	A	232	PRO	0	0.046	0.031	28.198	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	233	THR	0	0.017	0.009	30.547	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	234	LEU	0	0.062	0.037	33.862	0.000	0.000	0.000	0.000	0.000	0.000
117	A	235	SER	0	0.030	0.012	32.044	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	236	ASN	0	-0.002	-0.016	32.497	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	237	LEU	0	-0.010	-0.003	35.674	0.001	0.001	0.000	0.000	0.000	0.000
120	A	238	LEU	0	0.033	0.012	36.788	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	239	HIS	0	-0.060	-0.021	36.388	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	240	ASN	0	-0.043	-0.034	38.520	0.001	0.001	0.000	0.000	0.000	0.000
123	A	241	GLU	-1	-0.991	-0.973	41.213	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	242	LYS	1	0.958	0.991	39.240	0.038	0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:119:HIS)