FMO DATABASE

FMODB ID: 4J13N

Calculation Name: 4OI3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OI3

Chain ID: A

ChEMBL ID:

UniProt ID: Q9FCE4

Base Structure: X-ray

Registration Date: 2023-09-23

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	81
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-512532.222649
FMO2-HF: Nuclear repulsion	480807.881038
FMO2-HF: Total energy	-31724.341611
FMO2-MP2: Total energy	-31816.009029

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-11.767	-8.651	12.655	-7.349	-8.42	-0.04

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.012

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

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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	4	PHE	0	-0.027	-0.015	2.295	-0.602	1.961	2.130	-1.956	-2.737	0.005
4	A	5	MET	0	0.006	0.020	6.086	0.145	0.145	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.830	-0.909	9.718	-0.816	-0.816	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.028	-0.001	12.135	0.037	0.037	0.000	0.000	0.000	0.000
7	A	8	HIS	1	0.832	0.928	15.258	0.561	0.561	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.872	0.916	18.551	0.302	0.302	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.036	0.023	22.190	0.004	0.004	0.000	0.000	0.000	0.000
10	A	11	MET	0	-0.039	-0.015	22.565	0.016	0.016	0.000	0.000	0.000	0.000
11	A	12	HIS	0	-0.010	-0.009	25.840	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.022	-0.022	28.922	0.004	0.004	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.043	0.005	24.031	0.005	0.005	0.000	0.000	0.000	0.000
14	A	15	THR	0	0.044	0.010	28.288	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.051	0.002	26.869	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.919	-0.953	26.401	-0.212	-0.212	0.000	0.000	0.000	0.000
17	A	18	GLN	0	0.001	-0.007	26.831	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.017	0.016	20.474	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	20	HIS	0	0.002	0.002	22.037	-0.045	-0.045	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.009	-0.011	22.457	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.011	-0.004	20.739	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	23	HIS	0	0.048	0.021	14.883	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.021	-0.023	17.961	-0.029	-0.029	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.035	-0.007	19.813	0.003	0.003	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.792	-0.886	14.724	-0.618	-0.618	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.018	-0.017	14.520	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.072	-0.025	16.308	0.016	0.016	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.039	-0.028	16.211	0.043	0.043	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.757	-0.859	11.443	-0.907	-0.907	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.971	0.979	11.498	0.211	0.211	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.965	-0.969	12.528	-0.248	-0.248	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.827	-0.886	9.912	-0.287	-0.287	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.089	-0.045	7.253	-0.220	-0.220	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.011	-0.007	6.620	-0.396	-0.396	0.000	0.000	0.000	0.000
35	A	36	HIS	0	-0.082	-0.053	7.445	0.438	0.438	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.012	-0.028	8.679	-0.423	-0.423	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.916	-0.956	7.773	-1.657	-1.657	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.062	-0.042	11.799	0.263	0.263	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.042	0.027	14.335	-0.079	-0.079	0.000	0.000	0.000	0.000
40	A	41	TRP	0	-0.041	-0.016	13.872	0.057	0.057	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.001	-0.008	19.579	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.819	-0.880	22.286	-0.201	-0.201	0.000	0.000	0.000	0.000
43	A	44	PRO	0	0.001	-0.013	24.886	0.003	0.003	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.034	0.001	27.715	0.014	0.014	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.067	-0.044	25.273	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.001	0.008	25.803	0.006	0.006	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.059	-0.039	19.862	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.017	-0.018	18.116	0.005	0.005	0.000	0.000	0.000	0.000
49	A	50	TYR	0	-0.009	-0.002	15.388	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	51	CYS	0	-0.026	-0.017	13.100	0.063	0.063	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.018	0.012	8.739	0.003	0.003	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.025	-0.017	7.720	0.055	0.055	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.878	-0.926	2.841	-4.287	-3.340	0.086	-0.342	-0.691	-0.002
54	A	55	GLY	0	0.030	0.003	2.742	1.765	2.824	0.067	-0.485	-0.641	0.002
55	A	56	PRO	0	-0.023	0.003	1.879	-6.046	-9.547	9.615	-3.504	-2.610	-0.035
56	A	57	SER	0	0.010	-0.007	3.810	0.702	1.147	0.014	-0.087	-0.372	0.000
57	A	58	ALA	0	0.099	0.046	4.690	-0.353	-0.356	-0.001	-0.001	0.006	0.000
58	A	59	GLU	-1	-0.986	-0.999	6.926	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.007	-0.001	7.245	0.057	0.057	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.040	0.029	6.409	0.127	0.127	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.014	-0.028	9.119	0.133	0.133	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.835	0.901	10.808	0.380	0.380	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.025	0.013	11.308	0.077	0.077	0.000	0.000	0.000	0.000
64	A	65	HIS	1	0.777	0.854	12.593	0.838	0.838	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-1.009	-0.999	15.419	-0.214	-0.214	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.829	0.900	14.594	0.368	0.368	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.012	0.011	17.821	0.036	0.036	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.018	0.005	19.592	0.025	0.025	0.000	0.000	0.000	0.000
69	A	70	HIS	0	-0.077	-0.043	17.368	0.066	0.066	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.959	0.984	15.196	0.275	0.275	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.030	-0.009	13.874	0.029	0.029	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.850	-0.930	15.952	-0.277	-0.277	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.910	-0.942	14.593	-0.289	-0.289	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.031	-0.025	7.876	-0.045	-0.045	0.000	0.000	0.000	0.000
75	A	76	HIS	0	-0.011	0.008	8.813	0.125	0.125	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.896	-0.954	2.567	-0.996	0.610	0.744	-0.974	-1.375	-0.010
77	A	78	VAL	0	-0.086	-0.054	4.918	0.437	0.437	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.038	0.024	5.098	-0.159	-0.159	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.063	-0.027	6.046	0.209	0.209	0.000	0.000	0.000	0.000
80	A	81	SER	0	0.015	0.005	9.407	-0.158	-0.158	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.010	0.000	11.128	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:2:ALA)