FMO DATABASE

FMODB ID: 3QVQL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-633141.54428
FMO2-HF: Nuclear repulsion	596609.839
FMO2-HF: Total energy	-36531.70528
FMO2-MP2: Total energy	-36640.323026

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.
-9.212	-4.354	2.019	-2.588	-4.289	0.015

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 : 0.004 / 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	0.083	0.053	2.420	-1.997	0.491	1.538	-1.584	-2.443	0.007
4	A	8	PHE	0	0.019	0.023	2.922	-5.025	-3.020	0.481	-0.877	-1.608	0.008
5	A	9	MET	0	0.002	-0.009	4.157	-1.735	-1.370	0.000	-0.127	-0.238	0.000
6	A	10	ASP	-1	-0.893	-0.947	6.150	1.002	1.002	0.000	0.000	0.000	0.000
7	A	11	ASN	0	-0.041	-0.028	7.196	-0.803	-0.803	0.000	0.000	0.000	0.000
8	A	12	VAL	0	-0.001	0.007	8.230	-0.343	-0.343	0.000	0.000	0.000	0.000
9	A	13	LEU	0	-0.005	0.007	9.940	-0.233	-0.233	0.000	0.000	0.000	0.000
10	A	14	GLY	0	0.008	0.008	11.753	-0.159	-0.159	0.000	0.000	0.000	0.000
11	A	15	TRP	0	-0.027	-0.027	13.109	-0.123	-0.123	0.000	0.000	0.000	0.000
12	A	16	LEU	0	-0.017	-0.017	14.178	-0.093	-0.093	0.000	0.000	0.000	0.000
13	A	17	HIS	0	0.027	0.008	15.374	-0.096	-0.096	0.000	0.000	0.000	0.000
14	A	18	LYS	1	0.914	0.962	17.501	-0.429	-0.429	0.000	0.000	0.000	0.000
15	A	19	GLY	0	-0.034	-0.012	18.727	-0.043	-0.043	0.000	0.000	0.000	0.000
16	A	20	TYR	0	-0.083	-0.071	19.586	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	21	PRO	0	0.000	0.006	21.407	0.006	0.006	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.958	-0.979	22.939	0.195	0.195	0.000	0.000	0.000	0.000
19	A	23	GLY	0	-0.005	0.014	22.740	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	24	VAL	0	-0.019	-0.007	19.409	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	25	PRO	0	-0.011	0.004	22.827	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	26	PRO	0	0.094	0.015	25.310	0.008	0.008	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.802	0.895	26.546	-0.200	-0.200	0.000	0.000	0.000	0.000
24	A	28	ASP	-1	-0.783	-0.862	23.490	0.225	0.225	0.000	0.000	0.000	0.000
25	A	29	TYR	0	0.000	-0.003	22.133	0.016	0.016	0.000	0.000	0.000	0.000
26	A	30	PHE	0	-0.004	0.000	21.607	0.017	0.017	0.000	0.000	0.000	0.000
27	A	31	ALA	0	0.025	0.005	21.859	0.010	0.010	0.000	0.000	0.000	0.000
28	A	32	LEU	0	0.033	0.027	16.248	0.019	0.019	0.000	0.000	0.000	0.000
29	A	33	LEU	0	-0.007	-0.014	17.107	0.042	0.042	0.000	0.000	0.000	0.000
30	A	34	ALA	0	-0.001	-0.001	17.217	0.015	0.015	0.000	0.000	0.000	0.000
31	A	35	LEU	0	-0.011	-0.003	16.128	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.033	-0.028	11.970	0.037	0.037	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.890	0.953	12.834	-0.240	-0.240	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.731	0.842	15.167	-0.413	-0.413	0.000	0.000	0.000	0.000
35	A	39	SER	0	-0.013	-0.011	14.725	0.045	0.045	0.000	0.000	0.000	0.000
36	A	40	LEU	0	-0.020	-0.005	16.040	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	41	THR	0	-0.036	-0.048	18.073	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	42	GLU	-1	-0.742	-0.846	19.671	0.000	0.000	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.916	-0.957	20.975	0.045	0.045	0.000	0.000	0.000	0.000
40	A	44	GLU	-1	-0.853	-0.910	20.539	0.160	0.160	0.000	0.000	0.000	0.000
41	A	45	VAL	0	0.020	0.010	16.290	0.009	0.009	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.026	-0.012	18.651	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.931	0.980	21.482	-0.115	-0.115	0.000	0.000	0.000	0.000
44	A	48	ALA	0	0.048	0.007	18.339	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.023	0.013	18.044	0.001	0.001	0.000	0.000	0.000	0.000
46	A	50	GLN	0	0.014	0.015	19.359	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	51	ALA	0	-0.019	-0.010	22.420	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	52	ILE	0	0.054	0.034	16.855	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	53	LEU	0	-0.013	0.011	19.997	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	54	ARG	1	0.834	0.903	22.519	-0.062	-0.062	0.000	0.000	0.000	0.000
51	A	55	SER	0	-0.083	-0.043	23.815	0.001	0.001	0.000	0.000	0.000	0.000
52	A	56	THR	0	-0.010	-0.008	20.384	0.003	0.003	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.809	-0.909	23.512	0.006	0.006	0.000	0.000	0.000	0.000
54	A	58	GLY	0	-0.014	0.003	20.716	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	59	GLN	0	-0.096	-0.068	20.933	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	60	SER	0	-0.033	-0.010	20.632	0.003	0.003	0.000	0.000	0.000	0.000
57	A	61	PRO	0	-0.056	-0.018	15.450	0.007	0.007	0.000	0.000	0.000	0.000
58	A	62	VAL	0	0.028	0.023	15.116	0.036	0.036	0.000	0.000	0.000	0.000
59	A	63	THR	0	-0.026	-0.043	13.519	0.032	0.032	0.000	0.000	0.000	0.000
60	A	64	ASP	-1	-0.864	-0.953	9.149	1.052	1.052	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.856	-0.922	12.433	0.455	0.455	0.000	0.000	0.000	0.000
62	A	66	ASP	-1	-0.846	-0.888	16.036	0.186	0.186	0.000	0.000	0.000	0.000
63	A	67	ILE	0	-0.031	-0.015	11.944	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	68	ARG	1	0.876	0.931	12.893	-0.661	-0.661	0.000	0.000	0.000	0.000
65	A	69	ASN	0	-0.008	-0.013	16.375	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	70	ALA	0	0.001	0.010	18.702	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	71	VAL	0	0.006	-0.015	15.713	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	72	HIS	0	-0.024	-0.001	18.989	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	73	GLN	0	-0.028	-0.010	21.102	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.099	-0.040	20.816	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	75	ILE	0	-0.038	-0.017	18.857	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	76	GLU	-1	-0.922	-0.942	23.054	0.140	0.140	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.820	0.898	21.164	-0.224	-0.224	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.846	-0.929	17.670	0.432	0.432	0.000	0.000	0.000	0.000
75	A	79	PRO	0	-0.018	0.001	15.328	0.006	0.006	0.000	0.000	0.000	0.000
76	A	80	THR	0	-0.026	-0.010	13.099	0.079	0.079	0.000	0.000	0.000	0.000
77	A	81	ALA	0	0.043	0.006	8.225	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.856	-0.935	9.167	0.526	0.526	0.000	0.000	0.000	0.000
79	A	83	GLU	-1	-0.733	-0.820	10.336	0.267	0.267	0.000	0.000	0.000	0.000
80	A	84	ILE	0	0.001	-0.002	9.856	-0.082	-0.082	0.000	0.000	0.000	0.000
81	A	85	ASN	0	-0.029	-0.026	6.624	-0.247	-0.247	0.000	0.000	0.000	0.000
82	A	86	GLN	0	0.012	0.013	8.861	-0.157	-0.157	0.000	0.000	0.000	0.000
83	A	87	VAL	0	-0.013	-0.006	11.908	-0.095	-0.095	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.043	0.027	9.127	-0.066	-0.066	0.000	0.000	0.000	0.000
85	A	89	ALA	0	0.007	0.006	9.783	-0.116	-0.116	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.783	0.862	11.216	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	91	LEU	0	0.030	0.017	13.986	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	92	ALA	0	0.035	0.025	11.627	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	93	SER	0	-0.138	-0.074	13.738	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	94	VAL	0	-0.056	-0.033	16.217	0.006	0.006	0.000	0.000	0.000	0.000
91	A	95	GLY	0	-0.025	-0.007	16.936	0.016	0.016	0.000	0.000	0.000	0.000
92	A	96	TRP	0	-0.057	-0.034	16.821	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	97	PRO	0	0.004	0.000	15.331	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.005	0.006	10.374	0.047	0.047	0.000	0.000	0.000	0.000
95	A	99	ALA	0	-0.046	-0.028	12.752	-0.051	-0.051	0.000	0.000	0.000	0.000
96	A	100	VAL	0	-0.036	-0.007	6.456	-0.065	-0.065	0.000	0.000	0.000	0.000

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