FMO DATABASE

FMODB ID: J3939

Calculation Name: 3OL4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OL4

Chain ID: A

ChEMBL ID:

UniProt ID: A0QRC4

Base Structure: X-ray

Registration Date: 2023-06-19

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	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	96
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-632242.950937
FMO2-HF: Nuclear repulsion	595711.582829
FMO2-HF: Total energy	-36531.368108
FMO2-MP2: Total energy	-36639.965622

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:5:THR)

Summations of interaction energy for fragment #1(A:5:THR)

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.
-8.926	-4.71	3.183	-2.792	-4.607	0.008

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : 0.001

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	7	THR	0	0.079	0.046	2.625	-4.768	-2.773	2.597	-1.872	-2.720	0.009
4	A	8	PHE	0	0.014	0.009	2.538	-3.889	-2.074	0.585	-0.787	-1.613	-0.001
5	A	9	MET	0	0.010	-0.007	4.012	-0.379	0.027	0.001	-0.133	-0.274	0.000
6	A	10	ASP	-1	-0.891	-0.941	6.210	1.427	1.427	0.000	0.000	0.000	0.000
7	A	11	ASN	0	-0.013	-0.003	6.515	-0.279	-0.279	0.000	0.000	0.000	0.000
8	A	12	VAL	0	-0.015	-0.002	8.004	-0.126	-0.126	0.000	0.000	0.000	0.000
9	A	13	LEU	0	0.001	0.009	10.010	-0.080	-0.080	0.000	0.000	0.000	0.000
10	A	14	GLY	0	0.005	0.006	11.596	-0.073	-0.073	0.000	0.000	0.000	0.000
11	A	15	TRP	0	-0.022	-0.023	12.782	-0.064	-0.064	0.000	0.000	0.000	0.000
12	A	16	LEU	0	-0.022	-0.019	14.250	-0.042	-0.042	0.000	0.000	0.000	0.000
13	A	17	HIS	0	0.021	0.003	15.203	-0.062	-0.062	0.000	0.000	0.000	0.000
14	A	18	LYS	1	0.910	0.963	17.350	-0.260	-0.260	0.000	0.000	0.000	0.000
15	A	19	GLY	0	-0.035	-0.013	18.603	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	20	TYR	0	-0.090	-0.064	19.522	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	21	PRO	0	0.008	0.014	21.466	0.012	0.012	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.960	-0.984	23.003	0.140	0.140	0.000	0.000	0.000	0.000
19	A	23	GLY	0	-0.008	0.013	22.783	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	24	VAL	0	-0.014	0.000	19.478	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	25	PRO	0	-0.032	-0.012	22.873	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	26	PRO	0	0.101	0.017	25.353	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.866	0.942	26.581	-0.094	-0.094	0.000	0.000	0.000	0.000
24	A	28	ASP	-1	-0.802	-0.898	23.379	0.091	0.091	0.000	0.000	0.000	0.000
25	A	29	TYR	0	-0.019	-0.008	22.177	0.001	0.001	0.000	0.000	0.000	0.000
26	A	30	PHE	0	-0.009	0.000	21.640	0.000	0.000	0.000	0.000	0.000	0.000
27	A	31	ALA	0	0.027	0.007	21.898	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	32	LEU	0	0.040	0.027	16.249	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	33	LEU	0	-0.010	-0.015	17.066	0.000	0.000	0.000	0.000	0.000	0.000
30	A	34	ALA	0	-0.007	-0.003	17.251	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	35	LEU	0	-0.014	-0.004	16.253	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.031	-0.028	12.102	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.897	0.961	12.875	0.019	0.019	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.719	0.835	15.200	-0.035	-0.035	0.000	0.000	0.000	0.000
35	A	39	SER	0	-0.033	-0.018	14.752	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	40	LEU	0	0.012	0.011	15.647	0.018	0.018	0.000	0.000	0.000	0.000
37	A	41	THR	0	-0.010	-0.003	17.759	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	42	GLU	-1	-0.751	-0.868	19.892	-0.196	-0.196	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.907	-0.951	20.975	-0.092	-0.092	0.000	0.000	0.000	0.000
40	A	44	GLU	-1	-0.912	-0.965	20.192	-0.061	-0.061	0.000	0.000	0.000	0.000
41	A	45	VAL	0	0.015	0.007	16.231	0.002	0.002	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.026	-0.012	18.565	0.000	0.000	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.937	0.982	21.503	0.044	0.044	0.000	0.000	0.000	0.000
44	A	48	ALA	0	0.050	0.009	18.089	0.011	0.011	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.015	0.015	18.173	0.009	0.009	0.000	0.000	0.000	0.000
46	A	50	GLN	0	-0.001	-0.004	19.351	0.016	0.016	0.000	0.000	0.000	0.000
47	A	51	ALA	0	-0.029	-0.016	22.221	0.008	0.008	0.000	0.000	0.000	0.000
48	A	52	ILE	0	0.047	0.022	16.677	0.009	0.009	0.000	0.000	0.000	0.000
49	A	53	LEU	0	-0.013	0.006	20.121	0.008	0.008	0.000	0.000	0.000	0.000
50	A	54	ARG	1	0.849	0.918	22.570	0.049	0.049	0.000	0.000	0.000	0.000
51	A	55	SER	0	-0.086	-0.028	23.170	0.009	0.009	0.000	0.000	0.000	0.000
52	A	56	THR	0	-0.001	-0.003	20.256	0.005	0.005	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.818	-0.927	23.486	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	58	GLY	0	-0.021	-0.002	20.768	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	59	GLN	0	-0.077	-0.047	20.904	0.004	0.004	0.000	0.000	0.000	0.000
56	A	60	SER	0	-0.048	-0.019	20.672	0.017	0.017	0.000	0.000	0.000	0.000
57	A	61	PRO	0	-0.046	-0.011	15.414	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	62	VAL	0	0.045	0.033	14.842	0.028	0.028	0.000	0.000	0.000	0.000
59	A	63	THR	0	-0.008	0.002	13.247	0.012	0.012	0.000	0.000	0.000	0.000
60	A	64	ASP	-1	-0.866	-0.955	8.426	0.283	0.283	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.891	-0.946	11.909	0.192	0.192	0.000	0.000	0.000	0.000
62	A	66	ASP	-1	-0.857	-0.927	15.411	0.047	0.047	0.000	0.000	0.000	0.000
63	A	67	ILE	0	-0.035	-0.022	11.826	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	68	ARG	1	0.894	0.956	11.638	-0.247	-0.247	0.000	0.000	0.000	0.000
65	A	69	ASN	0	0.013	-0.004	15.736	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	70	ALA	0	0.000	0.007	18.374	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	71	VAL	0	-0.007	-0.018	15.231	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	72	HIS	0	-0.022	0.001	18.483	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	73	GLN	0	-0.022	-0.015	20.445	0.001	0.001	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.110	-0.044	20.659	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	75	ILE	0	-0.033	-0.020	18.212	0.000	0.000	0.000	0.000	0.000	0.000
72	A	76	GLU	-1	-0.959	-0.965	22.468	0.011	0.011	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.887	0.937	20.588	0.003	0.003	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.902	-0.954	16.955	0.113	0.113	0.000	0.000	0.000	0.000
75	A	79	PRO	0	-0.012	0.001	14.658	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	80	THR	0	-0.010	-0.008	12.677	0.023	0.023	0.000	0.000	0.000	0.000
77	A	81	ALA	0	0.026	0.004	7.415	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.913	-0.965	8.622	-0.563	-0.563	0.000	0.000	0.000	0.000
79	A	83	GLU	-1	-0.719	-0.818	9.977	-0.095	-0.095	0.000	0.000	0.000	0.000
80	A	84	ILE	0	0.007	0.003	9.369	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	85	ASN	0	0.023	0.003	6.092	-0.221	-0.221	0.000	0.000	0.000	0.000
82	A	86	GLN	0	-0.002	0.002	8.622	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	87	VAL	0	-0.010	-0.001	11.849	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.048	0.031	9.078	0.012	0.012	0.000	0.000	0.000	0.000
85	A	89	ALA	0	0.006	0.003	10.172	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.786	0.877	11.567	0.265	0.265	0.000	0.000	0.000	0.000
87	A	91	LEU	0	0.034	0.019	14.224	0.021	0.021	0.000	0.000	0.000	0.000
88	A	92	ALA	0	0.038	0.026	11.768	0.020	0.020	0.000	0.000	0.000	0.000
89	A	93	SER	0	-0.139	-0.072	13.904	0.018	0.018	0.000	0.000	0.000	0.000
90	A	94	VAL	0	-0.050	-0.032	16.423	0.023	0.023	0.000	0.000	0.000	0.000
91	A	95	GLY	0	-0.025	-0.009	16.958	0.026	0.026	0.000	0.000	0.000	0.000
92	A	96	TRP	0	-0.042	-0.026	17.066	0.022	0.022	0.000	0.000	0.000	0.000
93	A	97	PRO	0	0.001	0.000	15.411	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.004	0.006	10.533	0.011	0.011	0.000	0.000	0.000	0.000
95	A	99	ALA	0	-0.040	-0.026	12.589	0.006	0.006	0.000	0.000	0.000	0.000
96	A	100	VAL	0	-0.035	-0.007	6.173	0.032	0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)