FMO DATABASE

FMODB ID: 49RLN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1068165.485203
FMO2-HF: Nuclear repulsion	1017345.087094
FMO2-HF: Total energy	-50820.39811
FMO2-MP2: Total energy	-50968.920815

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.
3.79	9.101	2.333	-3.397	-4.248	0.007

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 : 0.055 / q_NPA : 0.040

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	0.929	0.953	3.557	-1.470	2.413	0.192	-2.178	-1.898	0.010
4	A	122	ARG	1	0.957	0.969	4.270	4.235	4.425	-0.001	-0.013	-0.176	0.000
5	A	123	ASP	-1	-0.823	-0.904	5.289	-0.845	-0.762	-0.001	-0.002	-0.081	0.000
6	A	124	SER	0	-0.080	-0.029	7.895	0.061	0.061	0.000	0.000	0.000	0.000
7	A	125	ARG	1	0.901	0.941	10.301	0.698	0.698	0.000	0.000	0.000	0.000
8	A	126	ILE	0	-0.009	-0.019	10.076	-0.048	-0.048	0.000	0.000	0.000	0.000
9	A	127	TYR	0	0.039	0.037	14.468	0.086	0.086	0.000	0.000	0.000	0.000
10	A	128	PHE	0	-0.019	-0.030	13.995	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	129	ASP	-1	-0.762	-0.867	19.094	-0.180	-0.180	0.000	0.000	0.000	0.000
12	A	130	ILE	0	-0.042	-0.020	22.546	0.020	0.020	0.000	0.000	0.000	0.000
13	A	131	THR	0	-0.039	-0.005	25.139	0.023	0.023	0.000	0.000	0.000	0.000
14	A	132	ASP	-1	-0.817	-0.892	26.823	-0.102	-0.102	0.000	0.000	0.000	0.000
15	A	133	ASP	-1	-0.807	-0.915	28.942	-0.166	-0.166	0.000	0.000	0.000	0.000
16	A	134	VAL	0	0.001	0.010	29.282	0.001	0.001	0.000	0.000	0.000	0.000
17	A	135	GLU	-1	-0.917	-0.941	32.084	-0.044	-0.044	0.000	0.000	0.000	0.000
18	A	136	MET	0	-0.045	-0.019	27.764	0.006	0.006	0.000	0.000	0.000	0.000
19	A	137	ASN	0	0.059	0.029	33.452	0.010	0.010	0.000	0.000	0.000	0.000
20	A	138	THR	0	0.096	0.029	32.674	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	139	TYR	0	0.034	0.020	31.514	0.002	0.002	0.000	0.000	0.000	0.000
22	A	140	ASN	0	-0.034	-0.020	29.532	0.001	0.001	0.000	0.000	0.000	0.000
23	A	141	LYS	1	0.982	0.978	26.465	0.019	0.019	0.000	0.000	0.000	0.000
24	A	142	SER	0	-0.050	-0.033	26.932	0.005	0.005	0.000	0.000	0.000	0.000
25	A	143	LYS	1	0.806	0.909	25.081	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	144	MET	0	0.037	0.022	23.519	0.003	0.003	0.000	0.000	0.000	0.000
27	A	145	ASP	-1	-0.747	-0.855	22.057	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	146	LYS	1	0.959	0.983	21.160	-0.099	-0.099	0.000	0.000	0.000	0.000
29	A	147	ARG	1	0.892	0.938	19.050	0.060	0.060	0.000	0.000	0.000	0.000
30	A	148	ARG	1	0.883	0.932	17.393	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	149	ASP	-1	-0.850	-0.909	16.518	0.126	0.126	0.000	0.000	0.000	0.000
32	A	150	LEU	0	-0.053	-0.027	14.787	0.056	0.056	0.000	0.000	0.000	0.000
33	A	151	LEU	0	0.027	0.011	12.968	0.040	0.040	0.000	0.000	0.000	0.000
34	A	152	LYS	1	0.874	0.938	11.666	-0.195	-0.195	0.000	0.000	0.000	0.000
35	A	153	ARG	1	0.957	0.987	11.426	-0.331	-0.331	0.000	0.000	0.000	0.000
36	A	154	GLY	0	0.057	0.039	8.952	0.228	0.228	0.000	0.000	0.000	0.000
37	A	155	PHE	0	0.016	-0.018	7.077	0.030	0.030	0.000	0.000	0.000	0.000
38	A	156	LEU	0	-0.048	-0.017	7.110	0.046	0.046	0.000	0.000	0.000	0.000
39	A	157	THR	0	-0.026	-0.020	5.481	0.333	0.333	0.000	0.000	0.000	0.000
40	A	158	LEU	0	-0.028	-0.012	2.217	0.116	0.524	2.110	-0.820	-1.698	-0.001
41	A	159	GLY	0	0.026	0.019	3.511	-0.469	0.119	0.034	-0.351	-0.270	-0.002
42	A	160	ALA	0	-0.066	-0.024	5.624	-0.746	-0.746	0.000	0.000	0.000	0.000
43	A	161	GLN	0	0.035	0.023	8.465	0.327	0.327	0.000	0.000	0.000	0.000
44	A	162	ILE	0	-0.027	-0.022	11.329	-0.138	-0.138	0.000	0.000	0.000	0.000
45	A	163	THR	0	-0.031	-0.022	14.572	0.049	0.049	0.000	0.000	0.000	0.000
46	A	164	GLN	0	0.008	0.000	17.805	0.000	0.000	0.000	0.000	0.000	0.000
47	A	165	PHE	0	0.030	0.011	21.184	0.001	0.001	0.000	0.000	0.000	0.000
48	A	166	PHE	0	0.015	0.007	21.349	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	167	ASP	-1	-0.803	-0.875	21.224	-0.310	-0.310	0.000	0.000	0.000	0.000
50	A	168	THR	0	0.037	-0.003	21.589	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	169	THR	0	-0.079	-0.049	17.651	-0.056	-0.056	0.000	0.000	0.000	0.000
52	A	170	VAL	0	-0.030	-0.004	16.568	-0.071	-0.071	0.000	0.000	0.000	0.000
53	A	171	THR	0	0.046	0.009	12.826	-0.088	-0.088	0.000	0.000	0.000	0.000
54	A	172	ILE	0	-0.106	-0.054	11.524	-0.066	-0.066	0.000	0.000	0.000	0.000
55	A	173	VAL	0	0.051	0.045	15.761	0.075	0.075	0.000	0.000	0.000	0.000
56	A	174	ILE	0	-0.065	-0.032	13.212	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	175	THR	0	-0.015	-0.046	17.892	0.057	0.057	0.000	0.000	0.000	0.000
58	A	176	ARG	1	0.726	0.815	21.397	0.067	0.067	0.000	0.000	0.000	0.000
59	A	177	ARG	1	0.780	0.879	23.785	0.210	0.210	0.000	0.000	0.000	0.000
60	A	178	SER	0	0.005	-0.002	25.350	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	179	VAL	0	0.003	-0.025	22.465	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	180	GLU	-1	-0.963	-0.976	25.860	-0.249	-0.249	0.000	0.000	0.000	0.000
63	A	181	ASN	0	-0.006	-0.019	28.699	0.007	0.007	0.000	0.000	0.000	0.000
64	A	182	ILE	0	0.007	0.008	25.014	0.004	0.004	0.000	0.000	0.000	0.000
65	A	183	TYR	0	-0.049	-0.021	29.558	0.006	0.006	0.000	0.000	0.000	0.000
66	A	184	LEU	0	0.004	0.018	32.381	0.008	0.008	0.000	0.000	0.000	0.000
67	A	185	LEU	0	-0.050	-0.008	29.341	0.015	0.015	0.000	0.000	0.000	0.000
68	A	186	LYS	1	1.000	0.992	33.414	0.128	0.128	0.000	0.000	0.000	0.000
69	A	187	ASP	-1	-0.789	-0.891	32.673	-0.249	-0.249	0.000	0.000	0.000	0.000
70	A	188	THR	0	-0.033	-0.023	31.673	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	189	ASP	-1	-0.816	-0.866	28.583	-0.208	-0.208	0.000	0.000	0.000	0.000
72	A	190	ILE	0	0.027	0.003	23.370	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	191	LEU	0	0.008	0.004	23.557	-0.043	-0.043	0.000	0.000	0.000	0.000
74	A	192	SER	0	0.022	-0.002	25.949	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	193	ARG	1	0.938	0.969	26.436	0.241	0.241	0.000	0.000	0.000	0.000
76	A	194	ALA	0	0.046	0.012	22.013	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	195	LYS	1	0.898	0.962	22.211	0.422	0.422	0.000	0.000	0.000	0.000
78	A	196	LYS	1	0.901	0.950	24.393	0.248	0.248	0.000	0.000	0.000	0.000
79	A	197	ASN	0	-0.076	-0.048	21.791	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	198	TYR	0	-0.016	0.004	20.376	-0.054	-0.054	0.000	0.000	0.000	0.000
81	A	199	MET	0	-0.034	0.025	17.883	-0.081	-0.081	0.000	0.000	0.000	0.000
82	A	200	LYS	1	0.880	0.940	12.369	1.382	1.382	0.000	0.000	0.000	0.000
83	A	201	VAL	0	0.052	0.023	17.599	0.026	0.026	0.000	0.000	0.000	0.000
84	A	202	TRP	0	-0.078	-0.041	11.223	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	203	SER	0	0.097	0.039	18.179	0.017	0.017	0.000	0.000	0.000	0.000
86	A	204	TYR	0	0.059	0.005	17.508	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	205	GLU	-1	-0.807	-0.879	16.763	-0.226	-0.226	0.000	0.000	0.000	0.000
88	A	206	LYS	1	0.878	0.952	14.518	0.786	0.786	0.000	0.000	0.000	0.000
89	A	207	ALA	0	-0.005	-0.007	13.469	-0.101	-0.101	0.000	0.000	0.000	0.000
90	A	208	ALA	0	0.029	0.009	12.203	-0.068	-0.068	0.000	0.000	0.000	0.000
91	A	209	ARG	1	0.931	0.962	12.718	0.441	0.441	0.000	0.000	0.000	0.000
92	A	210	PHE	0	-0.013	-0.014	7.315	0.020	0.020	0.000	0.000	0.000	0.000
93	A	211	LEU	0	0.034	0.015	7.646	-0.190	-0.190	0.000	0.000	0.000	0.000
94	A	212	LYS	1	0.998	1.003	8.356	0.086	0.086	0.000	0.000	0.000	0.000
95	A	213	ASN	0	-0.084	-0.047	9.741	0.165	0.165	0.000	0.000	0.000	0.000
96	A	214	LEU	0	-0.052	-0.019	3.955	-0.338	-0.179	-0.001	-0.033	-0.125	0.000
97	A	215	ASP	-1	-0.906	-0.942	5.262	0.066	0.066	0.000	0.000	0.000	0.000
98	A	216	VAL	0	-0.039	-0.012	5.488	0.461	0.461	0.000	0.000	0.000	0.000
99	A	217	ASP	-1	-0.864	-0.943	7.980	0.245	0.245	0.000	0.000	0.000	0.000
100	A	218	LEU	0	-0.022	-0.041	11.164	0.071	0.071	0.000	0.000	0.000	0.000
101	A	219	ASP	-1	-0.847	-0.938	13.099	0.299	0.299	0.000	0.000	0.000	0.000
102	A	220	HIS	0	-0.018	0.010	13.051	0.019	0.019	0.000	0.000	0.000	0.000
103	A	221	LEU	0	-0.049	-0.010	9.805	0.064	0.064	0.000	0.000	0.000	0.000
104	A	222	SER	0	-0.075	-0.026	13.959	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	223	LYS	1	1.002	0.993	17.611	-0.448	-0.448	0.000	0.000	0.000	0.000
106	A	224	THR	0	-0.049	-0.021	20.737	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	225	LYS	1	1.020	1.007	20.877	-0.237	-0.237	0.000	0.000	0.000	0.000
108	A	226	SER	0	0.074	0.029	18.481	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	227	ALA	0	-0.018	-0.006	20.500	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	228	SER	0	-0.007	-0.002	23.470	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	229	LEU	0	-0.037	-0.027	19.852	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	230	ALA	0	0.047	0.045	23.675	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	231	ALA	0	-0.043	-0.040	25.330	0.012	0.012	0.000	0.000	0.000	0.000
114	A	232	PRO	0	0.049	0.029	28.526	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	233	THR	0	0.032	0.014	30.771	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	234	LEU	0	0.067	0.037	34.242	0.001	0.001	0.000	0.000	0.000	0.000
117	A	235	SER	0	0.049	0.015	32.294	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	236	ASN	0	-0.023	-0.020	32.751	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	237	LEU	0	-0.005	-0.007	35.850	0.002	0.002	0.000	0.000	0.000	0.000
120	A	238	LEU	0	0.007	0.013	36.770	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	239	HIS	0	-0.038	-0.011	36.425	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	240	ASN	0	-0.049	-0.042	38.555	0.001	0.001	0.000	0.000	0.000	0.000
123	A	241	GLU	-1	-1.002	-0.979	41.205	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	242	LYS	1	0.972	1.004	39.395	0.041	0.041	0.000	0.000	0.000	0.000

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