FMO DATABASE

FMODB ID: QY8VY

Calculation Name: 5J9I-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J9I

Chain ID: G

ChEMBL ID:

UniProt ID: Q9KMA5

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	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	65
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-386750.698666
FMO2-HF: Nuclear repulsion	361104.201254
FMO2-HF: Total energy	-25646.497413
FMO2-MP2: Total energy	-25722.493729

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(G:40:ILE)

Summations of interaction energy for fragment #1(G:40:ILE)

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.
-14.861	-7.32	11.205	-5.248	-13.497	-0.015

Interaction energy analysis for fragmet #1(G:40:ILE)

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 : 0.006

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	G	42	PRO	0	0.042	0.001	2.929	-4.577	-0.541	0.216	-2.134	-2.118	-0.001
4	G	43	ASP	-1	-0.851	-0.927	5.561	-1.266	-1.266	0.000	0.000	0.000	0.000
5	G	44	GLU	-1	-0.914	-0.961	2.130	-1.417	-1.890	4.258	-1.041	-2.745	-0.009
6	G	45	ILE	0	-0.061	-0.035	2.378	-1.676	0.225	1.393	-0.675	-2.618	-0.003
7	G	46	VAL	0	-0.023	-0.007	4.146	0.581	0.726	0.003	-0.026	-0.122	0.000
8	G	47	SER	0	0.061	0.035	5.965	0.378	0.378	0.000	0.000	0.000	0.000
9	G	48	ILE	0	-0.011	-0.005	2.228	0.892	-0.444	3.290	-0.505	-1.448	-0.004
10	G	49	ARG	1	0.790	0.872	6.024	0.983	0.983	0.000	0.000	0.000	0.000
11	G	50	GLU	-1	-0.964	-1.001	8.856	-0.500	-0.500	0.000	0.000	0.000	0.000
12	G	51	GLN	0	-0.052	-0.002	8.494	0.099	0.099	0.000	0.000	0.000	0.000
13	G	52	PHE	0	-0.048	-0.025	9.228	0.086	0.086	0.000	0.000	0.000	0.000
14	G	53	ASN	0	-0.054	-0.021	13.218	0.005	0.005	0.000	0.000	0.000	0.000
15	G	54	MET	0	0.015	0.038	13.351	0.021	0.021	0.000	0.000	0.000	0.000
16	G	55	SER	0	0.032	0.014	13.946	-0.068	-0.068	0.000	0.000	0.000	0.000
17	G	56	ARG	1	0.924	0.945	12.094	0.710	0.710	0.000	0.000	0.000	0.000
18	G	57	GLY	0	-0.003	-0.005	13.816	0.013	0.013	0.000	0.000	0.000	0.000
19	G	58	VAL	0	-0.004	-0.007	16.239	0.025	0.025	0.000	0.000	0.000	0.000
20	G	59	PHE	0	0.071	0.025	7.425	0.015	0.015	0.000	0.000	0.000	0.000
21	G	60	ALA	0	-0.004	-0.009	12.094	0.035	0.035	0.000	0.000	0.000	0.000
22	G	61	ARG	1	0.944	0.979	13.044	0.143	0.143	0.000	0.000	0.000	0.000
23	G	62	LEU	0	0.012	0.004	14.391	0.030	0.030	0.000	0.000	0.000	0.000
24	G	63	LEU	0	0.008	0.010	8.652	0.044	0.044	0.000	0.000	0.000	0.000
25	G	64	HIS	0	-0.050	-0.006	12.888	0.013	0.013	0.000	0.000	0.000	0.000
26	G	65	THR	0	-0.066	-0.027	10.740	0.001	0.001	0.000	0.000	0.000	0.000
27	G	66	SER	0	0.002	0.001	13.885	-0.026	-0.026	0.000	0.000	0.000	0.000
28	G	67	SER	0	0.107	0.019	13.782	-0.049	-0.049	0.000	0.000	0.000	0.000
29	G	68	ARG	1	0.853	0.918	13.925	0.346	0.346	0.000	0.000	0.000	0.000
30	G	69	THR	0	0.015	0.013	10.452	-0.060	-0.060	0.000	0.000	0.000	0.000
31	G	70	LEU	0	0.042	0.031	7.836	-0.097	-0.097	0.000	0.000	0.000	0.000
32	G	71	GLU	-1	-0.880	-0.937	9.357	-0.686	-0.686	0.000	0.000	0.000	0.000
33	G	72	ASN	0	-0.015	-0.021	11.033	-0.090	-0.090	0.000	0.000	0.000	0.000
34	G	73	TRP	0	-0.009	-0.002	5.407	-0.030	-0.030	0.000	0.000	0.000	0.000
35	G	74	GLU	-1	-0.755	-0.852	6.497	-1.363	-1.363	0.000	0.000	0.000	0.000
36	G	75	GLN	0	-0.025	-0.016	8.131	0.001	0.001	0.000	0.000	0.000	0.000
37	G	76	GLY	0	0.005	0.012	8.130	0.073	0.073	0.000	0.000	0.000	0.000
38	G	77	ARG	1	0.898	0.961	9.111	0.745	0.745	0.000	0.000	0.000	0.000
39	G	78	SER	0	-0.030	-0.019	9.627	0.195	0.195	0.000	0.000	0.000	0.000
40	G	79	VAL	0	0.039	0.016	4.818	-0.311	-0.311	0.000	0.000	0.000	0.000
41	G	80	PRO	0	-0.008	0.011	3.148	-0.259	0.320	0.094	-0.114	-0.559	0.001
42	G	81	ASN	0	0.061	0.032	5.476	0.226	0.226	0.000	0.000	0.000	0.000
43	G	82	GLY	0	0.091	0.027	6.335	0.197	0.197	0.000	0.000	0.000	0.000
44	G	83	GLN	0	0.029	0.011	7.526	0.288	0.288	0.000	0.000	0.000	0.000
45	G	84	ALA	0	0.030	0.022	6.516	0.032	0.032	0.000	0.000	0.000	0.000
46	G	85	VAL	0	-0.004	-0.001	2.374	-1.137	-0.372	1.606	-0.388	-1.983	0.002
47	G	86	THR	0	-0.040	-0.027	4.182	0.223	0.368	-0.001	-0.007	-0.137	0.000
48	G	87	LEU	0	0.023	0.006	7.209	-0.097	-0.097	0.000	0.000	0.000	0.000
49	G	88	LEU	0	-0.016	-0.004	2.910	-0.905	-0.142	0.122	-0.169	-0.716	-0.001
50	G	89	LYS	1	0.993	0.989	2.784	-6.048	-5.166	0.226	-0.181	-0.928	0.000
51	G	90	LEU	0	-0.030	-0.003	4.877	-0.244	-0.223	-0.001	-0.007	-0.013	0.000
52	G	91	VAL	0	0.005	0.003	8.080	-0.118	-0.118	0.000	0.000	0.000	0.000
53	G	92	GLN	0	-0.052	-0.013	5.007	0.241	0.354	-0.001	-0.001	-0.110	0.000
54	G	93	ARG	1	0.920	0.945	7.689	-0.477	-0.477	0.000	0.000	0.000	0.000
55	G	94	HIS	0	-0.046	-0.010	10.211	-0.107	-0.107	0.000	0.000	0.000	0.000
56	G	95	PRO	0	0.092	0.044	12.144	-0.003	-0.003	0.000	0.000	0.000	0.000
57	G	96	GLU	-1	-0.909	-0.950	13.194	0.121	0.121	0.000	0.000	0.000	0.000
58	G	97	THR	0	-0.036	-0.035	12.285	0.001	0.001	0.000	0.000	0.000	0.000
59	G	98	LEU	0	-0.010	-0.007	11.581	-0.009	-0.009	0.000	0.000	0.000	0.000
60	G	99	SER	0	-0.012	-0.002	14.229	-0.029	-0.029	0.000	0.000	0.000	0.000
61	G	100	HIS	0	0.070	0.030	16.864	-0.013	-0.013	0.000	0.000	0.000	0.000
62	G	101	ILE	0	-0.061	-0.030	12.270	0.002	0.002	0.000	0.000	0.000	0.000
63	G	102	ALA	0	-0.045	-0.027	16.445	-0.017	-0.017	0.000	0.000	0.000	0.000
64	G	103	GLU	-1	-0.971	-0.979	18.300	0.055	0.055	0.000	0.000	0.000	0.000
65	G	104	LEU	0	-0.104	-0.030	17.496	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:40:ILE)