FMO DATABASE

FMODB ID: 49NJN

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	OptAll
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	-386418.754396
FMO2-HF: Nuclear repulsion	360771.841267
FMO2-HF: Total energy	-25646.913128
FMO2-MP2: Total energy	-25722.888216

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.
-11.636	-3.314	10.191	-4.714	-13.8	-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 : 0.000 / q_NPA : 0.004

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	G	42	PRO	0	0.042	0.002	2.793	-3.734	-0.038	0.401	-2.008	-2.089	-0.006
4	G	43	ASP	-1	-0.785	-0.876	5.346	-1.707	-1.588	-0.001	-0.005	-0.113	0.000
5	G	44	GLU	-1	-0.810	-0.897	2.261	-0.039	-0.048	3.114	-0.683	-2.422	-0.004
6	G	45	ILE	0	-0.047	-0.024	2.321	-1.565	-0.106	2.140	-0.729	-2.870	-0.003
7	G	46	VAL	0	-0.044	-0.016	3.957	0.440	0.567	0.003	-0.025	-0.105	0.000
8	G	47	SER	0	-0.018	0.010	5.883	0.272	0.272	0.000	0.000	0.000	0.000
9	G	48	ILE	0	-0.021	-0.020	2.203	0.172	-0.024	1.510	-0.262	-1.053	-0.002
10	G	49	ARG	1	0.720	0.825	6.034	0.745	0.745	0.000	0.000	0.000	0.000
11	G	50	GLU	-1	-0.818	-0.914	8.793	-0.395	-0.395	0.000	0.000	0.000	0.000
12	G	51	GLN	0	-0.041	-0.008	8.431	0.070	0.070	0.000	0.000	0.000	0.000
13	G	52	PHE	0	-0.044	-0.015	9.413	0.060	0.060	0.000	0.000	0.000	0.000
14	G	53	ASN	0	-0.049	-0.021	13.408	-0.011	-0.011	0.000	0.000	0.000	0.000
15	G	54	MET	0	0.002	0.028	13.131	0.010	0.010	0.000	0.000	0.000	0.000
16	G	55	SER	0	0.035	0.012	13.703	-0.053	-0.053	0.000	0.000	0.000	0.000
17	G	56	ARG	1	0.852	0.888	11.700	0.622	0.622	0.000	0.000	0.000	0.000
18	G	57	GLY	0	0.005	-0.005	13.721	0.008	0.008	0.000	0.000	0.000	0.000
19	G	58	VAL	0	-0.004	0.002	16.319	0.022	0.022	0.000	0.000	0.000	0.000
20	G	59	PHE	0	0.085	0.028	7.395	0.008	0.008	0.000	0.000	0.000	0.000
21	G	60	ALA	0	-0.008	-0.001	11.734	0.027	0.027	0.000	0.000	0.000	0.000
22	G	61	ARG	1	0.960	0.983	12.712	0.100	0.100	0.000	0.000	0.000	0.000
23	G	62	LEU	0	0.000	-0.004	14.389	0.022	0.022	0.000	0.000	0.000	0.000
24	G	63	LEU	0	0.010	0.015	8.631	0.043	0.043	0.000	0.000	0.000	0.000
25	G	64	HIS	0	-0.047	-0.021	12.746	-0.014	-0.014	0.000	0.000	0.000	0.000
26	G	65	THR	0	-0.042	-0.015	10.511	-0.013	-0.013	0.000	0.000	0.000	0.000
27	G	66	SER	0	0.004	0.004	13.676	-0.026	-0.026	0.000	0.000	0.000	0.000
28	G	67	SER	0	0.087	0.013	13.720	-0.041	-0.041	0.000	0.000	0.000	0.000
29	G	68	ARG	1	0.862	0.914	13.846	0.305	0.305	0.000	0.000	0.000	0.000
30	G	69	THR	0	-0.010	-0.006	10.472	-0.052	-0.052	0.000	0.000	0.000	0.000
31	G	70	LEU	0	0.043	0.028	7.618	-0.087	-0.087	0.000	0.000	0.000	0.000
32	G	71	GLU	-1	-0.840	-0.892	9.564	-0.598	-0.598	0.000	0.000	0.000	0.000
33	G	72	ASN	0	-0.007	-0.020	11.024	-0.086	-0.086	0.000	0.000	0.000	0.000
34	G	73	TRP	0	0.017	0.016	5.622	-0.012	-0.012	0.000	0.000	0.000	0.000
35	G	74	GLU	-1	-0.703	-0.818	6.598	-1.127	-1.127	0.000	0.000	0.000	0.000
36	G	75	GLN	0	-0.057	-0.027	8.244	0.056	0.056	0.000	0.000	0.000	0.000
37	G	76	GLY	0	0.012	0.010	7.662	0.055	0.055	0.000	0.000	0.000	0.000
38	G	77	ARG	1	0.816	0.914	8.659	0.684	0.684	0.000	0.000	0.000	0.000
39	G	78	SER	0	-0.026	-0.014	9.304	0.112	0.112	0.000	0.000	0.000	0.000
40	G	79	VAL	0	0.042	0.017	4.281	-0.423	-0.323	-0.001	-0.014	-0.086	0.000
41	G	80	PRO	0	-0.003	0.007	2.833	-0.494	0.234	0.184	-0.163	-0.749	0.001
42	G	81	ASN	0	0.053	0.028	5.328	0.194	0.194	0.000	0.000	0.000	0.000
43	G	82	GLY	0	0.085	0.031	6.349	0.161	0.161	0.000	0.000	0.000	0.000
44	G	83	GLN	0	0.029	0.024	7.356	0.309	0.309	0.000	0.000	0.000	0.000
45	G	84	ALA	0	0.042	0.024	6.611	0.058	0.058	0.000	0.000	0.000	0.000
46	G	85	VAL	0	-0.024	-0.013	2.292	-1.025	-0.542	2.390	-0.462	-2.412	0.001
47	G	86	THR	0	-0.027	-0.029	4.046	0.158	0.346	0.000	-0.016	-0.172	0.000
48	G	87	LEU	0	-0.001	0.002	7.077	-0.070	-0.070	0.000	0.000	0.000	0.000
49	G	88	LEU	0	0.014	0.011	2.978	-0.842	-0.151	0.133	-0.163	-0.660	-0.001
50	G	89	LYS	1	0.869	0.931	2.568	-3.495	-2.568	0.319	-0.182	-1.064	0.001
51	G	90	LEU	0	-0.023	-0.004	5.166	-0.193	-0.184	-0.001	-0.002	-0.005	0.000
52	G	91	VAL	0	0.006	-0.006	8.374	-0.099	-0.099	0.000	0.000	0.000	0.000
53	G	92	GLN	0	-0.043	-0.030	5.648	0.318	0.318	0.000	0.000	0.000	0.000
54	G	93	ARG	1	0.893	0.945	8.199	-0.522	-0.522	0.000	0.000	0.000	0.000
55	G	94	HIS	0	-0.012	0.002	10.703	-0.085	-0.085	0.000	0.000	0.000	0.000
56	G	95	PRO	0	0.083	0.038	12.761	-0.011	-0.011	0.000	0.000	0.000	0.000
57	G	96	GLU	-1	-0.861	-0.919	13.749	0.158	0.158	0.000	0.000	0.000	0.000
58	G	97	THR	0	-0.038	-0.047	12.487	-0.006	-0.006	0.000	0.000	0.000	0.000
59	G	98	LEU	0	-0.014	-0.003	11.645	-0.009	-0.009	0.000	0.000	0.000	0.000
60	G	99	SER	0	-0.004	0.004	14.136	-0.025	-0.025	0.000	0.000	0.000	0.000
61	G	100	HIS	0	-0.005	-0.010	16.953	-0.016	-0.016	0.000	0.000	0.000	0.000
62	G	101	ILE	0	-0.042	-0.013	12.007	0.008	0.008	0.000	0.000	0.000	0.000
63	G	102	ALA	0	-0.013	-0.004	16.323	-0.018	-0.018	0.000	0.000	0.000	0.000
64	G	103	GLU	-1	-0.967	-0.982	18.181	0.066	0.066	0.000	0.000	0.000	0.000
65	G	104	LEU	0	-0.106	-0.030	17.351	-0.006	-0.006	0.000	0.000	0.000	0.000

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