FMO DATABASE

FMODB ID: K9RG3

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:

Apendix: None

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	65
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-386643.914551
FMO2-HF: Nuclear repulsion	360997.198544
FMO2-HF: Total energy	-25646.716007
FMO2-MP2: Total energy	-25722.713347

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.
-13.584	-6.441	12.086	-5.01	-14.216	-0.013

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 : -0.005 / q_NPA : 0.003

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	0.046	0.005	2.852	-4.382	-0.456	0.291	-2.063	-2.156	-0.002
4	G	43	ASP	-1	-0.865	-0.935	5.458	-1.291	-1.291	0.000	0.000	0.000	0.000
5	G	44	GLU	-1	-0.882	-0.940	2.305	-1.205	-1.233	3.408	-0.811	-2.569	-0.007
6	G	45	ILE	0	-0.047	-0.027	2.337	-1.693	-0.056	2.139	-0.780	-2.995	-0.003
7	G	46	VAL	0	-0.043	-0.017	3.861	0.572	0.709	0.006	-0.013	-0.130	0.000
8	G	47	SER	0	0.033	0.026	5.859	0.377	0.377	0.000	0.000	0.000	0.000
9	G	48	ILE	0	-0.021	-0.007	2.242	0.508	-0.188	2.285	-0.339	-1.250	-0.003
10	G	49	ARG	1	0.708	0.833	5.945	0.985	0.985	0.000	0.000	0.000	0.000
11	G	50	GLU	-1	-0.830	-0.928	8.676	-0.521	-0.521	0.000	0.000	0.000	0.000
12	G	51	GLN	0	-0.050	-0.003	8.062	0.077	0.077	0.000	0.000	0.000	0.000
13	G	52	PHE	0	-0.049	-0.024	9.273	0.082	0.082	0.000	0.000	0.000	0.000
14	G	53	ASN	0	-0.058	-0.024	13.135	0.006	0.006	0.000	0.000	0.000	0.000
15	G	54	MET	0	0.008	0.030	13.152	0.023	0.023	0.000	0.000	0.000	0.000
16	G	55	SER	0	0.031	0.004	13.732	-0.061	-0.061	0.000	0.000	0.000	0.000
17	G	56	ARG	1	0.913	0.939	11.931	0.708	0.708	0.000	0.000	0.000	0.000
18	G	57	GLY	0	-0.003	-0.004	13.770	0.011	0.011	0.000	0.000	0.000	0.000
19	G	58	VAL	0	-0.011	-0.011	16.307	0.024	0.024	0.000	0.000	0.000	0.000
20	G	59	PHE	0	0.084	0.031	7.396	0.014	0.014	0.000	0.000	0.000	0.000
21	G	60	ALA	0	-0.003	-0.008	12.007	0.032	0.032	0.000	0.000	0.000	0.000
22	G	61	ARG	1	0.952	0.981	12.963	0.144	0.144	0.000	0.000	0.000	0.000
23	G	62	LEU	0	0.005	0.004	14.376	0.029	0.029	0.000	0.000	0.000	0.000
24	G	63	LEU	0	0.005	0.007	8.643	0.041	0.041	0.000	0.000	0.000	0.000
25	G	64	HIS	0	-0.055	-0.019	12.787	0.007	0.007	0.000	0.000	0.000	0.000
26	G	65	THR	0	-0.063	-0.022	10.601	-0.003	-0.003	0.000	0.000	0.000	0.000
27	G	66	SER	0	0.011	0.010	13.754	-0.026	-0.026	0.000	0.000	0.000	0.000
28	G	67	SER	0	0.109	0.022	13.671	-0.049	-0.049	0.000	0.000	0.000	0.000
29	G	68	ARG	1	0.845	0.914	13.982	0.339	0.339	0.000	0.000	0.000	0.000
30	G	69	THR	0	-0.007	-0.005	10.483	-0.054	-0.054	0.000	0.000	0.000	0.000
31	G	70	LEU	0	0.039	0.029	7.785	-0.093	-0.093	0.000	0.000	0.000	0.000
32	G	71	GLU	-1	-0.847	-0.912	9.511	-0.671	-0.671	0.000	0.000	0.000	0.000
33	G	72	ASN	0	-0.018	-0.032	11.158	-0.077	-0.077	0.000	0.000	0.000	0.000
34	G	73	TRP	0	0.011	0.007	5.547	-0.018	-0.018	0.000	0.000	0.000	0.000
35	G	74	GLU	-1	-0.737	-0.847	6.697	-1.283	-1.283	0.000	0.000	0.000	0.000
36	G	75	GLN	0	-0.040	-0.024	8.381	0.011	0.011	0.000	0.000	0.000	0.000
37	G	76	GLY	0	0.009	0.014	8.273	0.069	0.069	0.000	0.000	0.000	0.000
38	G	77	ARG	1	0.859	0.943	9.270	0.731	0.731	0.000	0.000	0.000	0.000
39	G	78	SER	0	-0.023	-0.020	9.729	0.105	0.105	0.000	0.000	0.000	0.000
40	G	79	VAL	0	0.036	0.018	5.111	-0.300	-0.300	0.000	0.000	0.000	0.000
41	G	80	PRO	0	-0.006	0.011	3.003	-0.270	0.294	0.107	-0.112	-0.557	0.001
42	G	81	ASN	0	0.043	0.024	5.460	0.203	0.203	0.000	0.000	0.000	0.000
43	G	82	GLY	0	0.099	0.032	6.170	0.181	0.181	0.000	0.000	0.000	0.000
44	G	83	GLN	0	0.029	0.019	7.328	0.310	0.310	0.000	0.000	0.000	0.000
45	G	84	ALA	0	0.034	0.026	6.531	0.033	0.033	0.000	0.000	0.000	0.000
46	G	85	VAL	0	0.001	-0.001	2.230	-0.371	-0.807	3.486	-0.500	-2.549	0.001
47	G	86	THR	0	-0.047	-0.038	3.999	0.186	0.333	-0.001	0.001	-0.147	0.000
48	G	87	LEU	0	0.016	0.007	7.260	-0.089	-0.089	0.000	0.000	0.000	0.000
49	G	88	LEU	0	-0.009	-0.002	3.096	-0.854	-0.133	0.094	-0.165	-0.649	-0.001
50	G	89	LYS	1	0.996	0.989	2.844	-5.580	-4.554	0.273	-0.218	-1.081	0.001
51	G	90	LEU	0	-0.032	-0.003	4.887	-0.207	-0.186	-0.001	-0.008	-0.012	0.000
52	G	91	VAL	0	0.007	0.003	8.045	-0.103	-0.103	0.000	0.000	0.000	0.000
53	G	92	GLN	0	-0.063	-0.031	4.843	0.265	0.389	-0.001	-0.002	-0.121	0.000
54	G	93	ARG	1	0.901	0.943	7.792	-0.462	-0.462	0.000	0.000	0.000	0.000
55	G	94	HIS	0	-0.028	-0.008	10.181	-0.092	-0.092	0.000	0.000	0.000	0.000
56	G	95	PRO	0	0.090	0.048	12.188	-0.006	-0.006	0.000	0.000	0.000	0.000
57	G	96	GLU	-1	-0.893	-0.943	13.237	0.122	0.122	0.000	0.000	0.000	0.000
58	G	97	THR	0	-0.045	-0.053	12.382	0.003	0.003	0.000	0.000	0.000	0.000
59	G	98	LEU	0	-0.017	0.000	11.694	-0.010	-0.010	0.000	0.000	0.000	0.000
60	G	99	SER	0	0.010	0.004	14.193	-0.025	-0.025	0.000	0.000	0.000	0.000
61	G	100	HIS	0	0.037	0.020	16.936	-0.013	-0.013	0.000	0.000	0.000	0.000
62	G	101	ILE	0	-0.049	-0.022	12.048	0.002	0.002	0.000	0.000	0.000	0.000
63	G	102	ALA	0	-0.033	-0.015	16.360	-0.016	-0.016	0.000	0.000	0.000	0.000
64	G	103	GLU	-1	-0.978	-0.983	18.222	0.042	0.042	0.000	0.000	0.000	0.000
65	G	104	LEU	0	-0.102	-0.028	17.327	-0.001	-0.001	0.000	0.000	0.000	0.000

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