FMO DATABASE

FMODB ID: N9ZYQ

Calculation Name: 1J0W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J0W

Chain ID: A

ChEMBL ID:

UniProt ID: Q9P104

Base Structure: X-ray

Registration Date: 2023-06-22

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	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-777088.271573
FMO2-HF: Nuclear repulsion	736526.849864
FMO2-HF: Total energy	-40561.421709
FMO2-MP2: Total energy	-40678.388193

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:9:GLN)

Summations of interaction energy for fragment #1(A:9:GLN)

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.
-39.12	-36.073	14.795	-9.23	-8.609	-0.061

Interaction energy analysis for fragmet #1(A:9:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / 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

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	11	GLU	-1	-0.840	-0.873	3.520	-7.495	-4.744	0.211	-1.824	-1.137	0.012
4	A	12	ARG	1	0.803	0.894	6.412	-1.617	-1.617	0.000	0.000	0.000	0.000
5	A	13	PHE	0	0.016	-0.003	2.318	1.221	2.570	0.685	-0.555	-1.478	0.001
6	A	14	ASN	0	0.008	0.013	4.605	0.525	0.608	-0.001	-0.002	-0.080	0.000
7	A	15	VAL	0	-0.047	-0.020	6.458	-1.150	-1.150	0.000	0.000	0.000	0.000
8	A	16	TYR	0	0.038	0.019	9.153	0.379	0.379	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.013	0.004	12.777	-0.094	-0.094	0.000	0.000	0.000	0.000
10	A	18	MET	0	0.005	-0.006	15.523	0.079	0.079	0.000	0.000	0.000	0.000
11	A	19	PRO	0	0.017	-0.001	18.498	0.017	0.017	0.000	0.000	0.000	0.000
12	A	20	SER	0	-0.008	-0.005	21.632	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	21	PRO	0	0.003	-0.005	23.428	0.021	0.021	0.000	0.000	0.000	0.000
14	A	22	ASN	0	-0.055	-0.023	25.083	0.018	0.018	0.000	0.000	0.000	0.000
15	A	23	LEU	0	-0.029	-0.004	19.671	0.018	0.018	0.000	0.000	0.000	0.000
16	A	24	ASP	-1	-0.921	-0.953	23.946	-0.222	-0.222	0.000	0.000	0.000	0.000
17	A	25	VAL	0	-0.012	-0.004	18.956	0.016	0.016	0.000	0.000	0.000	0.000
18	A	26	HIS	0	-0.051	-0.038	18.502	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	27	GLY	0	0.012	0.019	16.859	0.063	0.063	0.000	0.000	0.000	0.000
20	A	28	GLU	-1	-0.953	-0.989	12.014	-0.424	-0.424	0.000	0.000	0.000	0.000
21	A	29	CYS	0	-0.043	-0.018	11.692	0.096	0.096	0.000	0.000	0.000	0.000
22	A	30	ALA	0	0.010	-0.009	9.042	-0.196	-0.196	0.000	0.000	0.000	0.000
23	A	31	LEU	0	-0.001	0.005	8.807	0.159	0.159	0.000	0.000	0.000	0.000
24	A	32	GLN	0	-0.017	-0.022	8.884	0.178	0.178	0.000	0.000	0.000	0.000
25	A	33	ILE	0	0.030	0.029	7.880	-0.052	-0.052	0.000	0.000	0.000	0.000
26	A	34	THR	0	-0.050	-0.037	11.139	0.088	0.088	0.000	0.000	0.000	0.000
27	A	35	TYR	0	-0.044	-0.056	13.755	-0.084	-0.084	0.000	0.000	0.000	0.000
28	A	36	GLU	-1	-0.811	-0.903	15.565	-0.195	-0.195	0.000	0.000	0.000	0.000
29	A	37	TYR	0	-0.050	-0.016	16.314	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	38	ILE	0	0.023	0.035	12.995	-0.053	-0.053	0.000	0.000	0.000	0.000
31	A	39	CYS	0	-0.101	-0.060	14.058	0.103	0.103	0.000	0.000	0.000	0.000
32	A	40	LEU	0	0.039	0.032	13.103	-0.105	-0.105	0.000	0.000	0.000	0.000
33	A	41	TRP	0	-0.037	-0.031	12.680	0.129	0.129	0.000	0.000	0.000	0.000
34	A	42	ASP	-1	-0.762	-0.884	13.608	-0.091	-0.091	0.000	0.000	0.000	0.000
35	A	43	VAL	0	0.025	0.009	10.805	0.125	0.125	0.000	0.000	0.000	0.000
36	A	44	GLN	0	0.014	0.019	13.652	0.161	0.161	0.000	0.000	0.000	0.000
37	A	45	ASN	0	-0.024	-0.012	16.886	0.139	0.139	0.000	0.000	0.000	0.000
38	A	46	PRO	0	0.035	0.026	13.527	-0.047	-0.047	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.890	0.935	15.425	-0.383	-0.383	0.000	0.000	0.000	0.000
40	A	48	VAL	0	0.004	0.005	18.338	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	49	LYS	1	0.871	0.943	17.285	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	50	LEU	0	-0.008	-0.008	16.278	0.000	0.000	0.000	0.000	0.000	0.000
43	A	51	ILE	0	0.055	0.033	18.082	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	52	SER	0	-0.036	-0.038	18.123	0.007	0.007	0.000	0.000	0.000	0.000
45	A	53	TRP	0	0.004	0.003	16.655	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	54	PRO	0	0.038	0.024	18.547	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	55	LEU	0	0.021	-0.009	13.834	-0.044	-0.044	0.000	0.000	0.000	0.000
48	A	56	SER	0	0.017	0.010	18.004	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	57	ALA	0	-0.063	-0.021	21.215	0.017	0.017	0.000	0.000	0.000	0.000
50	A	58	LEU	0	-0.024	-0.008	16.391	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	59	ARG	1	0.841	0.917	20.604	0.370	0.370	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.924	0.961	20.306	0.476	0.476	0.000	0.000	0.000	0.000
53	A	61	TYR	0	0.037	-0.020	14.050	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	62	GLY	0	-0.032	-0.004	15.019	0.049	0.049	0.000	0.000	0.000	0.000
55	A	63	ARG	1	0.757	0.870	10.550	1.110	1.110	0.000	0.000	0.000	0.000
56	A	64	ASP	-1	-0.789	-0.877	12.529	-1.157	-1.157	0.000	0.000	0.000	0.000
57	A	65	THR	0	-0.017	-0.006	10.538	-0.231	-0.231	0.000	0.000	0.000	0.000
58	A	66	THR	0	-0.139	-0.090	10.178	-0.278	-0.278	0.000	0.000	0.000	0.000
59	A	67	TRP	0	0.057	0.018	11.581	0.065	0.065	0.000	0.000	0.000	0.000
60	A	68	PHE	0	0.031	0.007	10.620	-0.203	-0.203	0.000	0.000	0.000	0.000
61	A	69	THR	0	-0.042	-0.006	12.671	0.166	0.166	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.075	0.019	15.079	-0.041	-0.041	0.000	0.000	0.000	0.000
63	A	71	GLU	-1	-0.922	-0.949	17.987	-0.461	-0.461	0.000	0.000	0.000	0.000
64	A	72	ALA	0	0.016	0.007	21.242	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	73	GLY	0	0.009	-0.012	22.684	0.028	0.028	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.844	0.883	25.728	0.241	0.241	0.000	0.000	0.000	0.000
67	A	75	MET	0	-0.033	-0.011	27.139	0.015	0.015	0.000	0.000	0.000	0.000
68	A	76	CYS	0	-0.046	-0.002	23.699	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	77	GLU	-1	-0.874	-0.934	24.379	-0.176	-0.176	0.000	0.000	0.000	0.000
70	A	78	THR	0	0.020	0.016	22.488	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	79	GLY	0	0.015	0.014	25.588	0.011	0.011	0.000	0.000	0.000	0.000
72	A	80	GLU	-1	-0.799	-0.885	25.913	-0.314	-0.314	0.000	0.000	0.000	0.000
73	A	81	GLY	0	0.008	0.008	25.090	0.018	0.018	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.003	0.011	21.093	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.002	0.001	17.995	0.019	0.019	0.000	0.000	0.000	0.000
76	A	84	ILE	0	0.020	0.002	16.744	-0.099	-0.099	0.000	0.000	0.000	0.000
77	A	85	PHE	0	0.042	0.015	11.935	0.042	0.042	0.000	0.000	0.000	0.000
78	A	86	GLN	0	-0.024	0.002	12.043	-0.200	-0.200	0.000	0.000	0.000	0.000
79	A	87	THR	0	0.007	-0.018	6.539	-0.529	-0.529	0.000	0.000	0.000	0.000
80	A	88	ARG	1	0.967	0.982	5.187	3.216	3.216	0.000	0.000	0.000	0.000
81	A	89	ASP	-1	-0.862	-0.926	1.794	-36.211	-37.995	13.095	-6.317	-4.994	-0.073
82	A	90	GLY	0	0.052	0.045	4.893	0.886	0.923	-0.001	-0.008	-0.028	0.000
83	A	91	GLU	-1	-0.783	-0.871	7.063	-1.006	-1.006	0.000	0.000	0.000	0.000
84	A	92	ALA	0	0.030	0.013	2.297	-0.071	0.455	0.807	-0.512	-0.821	-0.001
85	A	93	ILE	0	-0.028	-0.020	4.315	0.441	0.526	-0.001	-0.012	-0.071	0.000
86	A	94	TYR	0	0.035	0.010	6.827	0.600	0.600	0.000	0.000	0.000	0.000
87	A	95	GLN	0	-0.033	-0.026	6.890	0.410	0.410	0.000	0.000	0.000	0.000
88	A	96	LYS	1	0.855	0.938	5.280	1.652	1.652	0.000	0.000	0.000	0.000
89	A	97	VAL	0	0.009	0.011	8.064	0.341	0.341	0.000	0.000	0.000	0.000
90	A	98	HIS	0	0.026	0.026	11.193	0.161	0.161	0.000	0.000	0.000	0.000
91	A	99	SER	0	-0.042	-0.024	10.444	0.171	0.171	0.000	0.000	0.000	0.000
92	A	100	ALA	0	0.009	-0.012	11.867	0.112	0.112	0.000	0.000	0.000	0.000
93	A	101	ALA	0	0.006	0.012	13.573	0.095	0.095	0.000	0.000	0.000	0.000
94	A	102	LEU	0	-0.025	-0.026	15.992	0.070	0.070	0.000	0.000	0.000	0.000
95	A	103	ALA	0	-0.029	0.006	15.647	0.051	0.051	0.000	0.000	0.000	0.000
96	A	104	ILE	0	-0.005	0.008	17.437	0.041	0.041	0.000	0.000	0.000	0.000
97	A	105	ALA	0	-0.061	-0.007	19.364	0.026	0.026	0.000	0.000	0.000	0.000
98	A	106	GLU	-1	-0.926	-0.959	21.611	-0.110	-0.110	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.073	-0.036	23.216	0.010	0.010	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLN)