FMO DATABASE

FMODB ID: 9Y592

Calculation Name: 1XOU-B-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XOU

Chain ID: B

ChEMBL ID:

UniProt ID: Q47184

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	86
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-471698.103534
FMO2-HF: Nuclear repulsion	438681.041762
FMO2-HF: Total energy	-33017.061773
FMO2-MP2: Total energy	-33116.028243

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(B:1:ACE )

Summations of interaction energy for fragment #1(B:1:ACE )

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.
1.932	2.888	0.007	-0.445	-0.519	0

Interaction energy analysis for fragmet #1(B:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.008

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].
3	B	3	ILE	0	0.068	0.032	3.832	1.037	1.815	-0.006	-0.393	-0.380
4	B	4	VAL	0	0.052	0.025	7.119	0.297	0.297	0.000	0.000	0.000
5	B	5	SER	0	0.009	0.007	3.478	0.400	0.578	0.013	-0.052	-0.139
6	B	6	GLN	0	-0.005	-0.005	4.843	0.135	0.135	0.000	0.000	0.000
7	B	7	THR	0	-0.026	-0.010	6.657	0.132	0.132	0.000	0.000	0.000
8	B	8	ARG	1	0.998	1.009	8.728	0.101	0.101	0.000	0.000	0.000
9	B	9	ASN	0	0.011	-0.017	6.684	-0.083	-0.083	0.000	0.000	0.000
10	B	10	LYS	1	0.945	0.970	9.902	0.045	0.045	0.000	0.000	0.000
11	B	11	GLU	-1	-0.885	-0.937	12.353	-0.091	-0.091	0.000	0.000	0.000
12	B	12	LEU	0	-0.053	-0.028	12.703	0.002	0.002	0.000	0.000	0.000
13	B	13	LEU	0	0.004	0.004	12.278	-0.002	-0.002	0.000	0.000	0.000
14	B	14	ASP	-1	-0.889	-0.931	15.697	0.018	0.018	0.000	0.000	0.000
15	B	15	LYS	1	0.984	0.980	17.357	-0.010	-0.010	0.000	0.000	0.000
16	B	16	LYS	1	0.923	0.951	16.168	-0.164	-0.164	0.000	0.000	0.000
17	B	17	ILE	0	0.038	0.022	18.583	-0.003	-0.003	0.000	0.000	0.000
18	B	18	ARG	1	0.954	0.968	21.583	-0.026	-0.026	0.000	0.000	0.000
19	B	19	SER	0	-0.055	-0.017	23.080	-0.007	-0.007	0.000	0.000	0.000
20	B	20	GLU	-1	-0.859	-0.929	23.937	0.078	0.078	0.000	0.000	0.000
21	B	21	ILE	0	-0.060	-0.023	25.283	-0.004	-0.004	0.000	0.000	0.000
22	B	22	GLU	-1	-0.944	-0.984	27.816	0.022	0.022	0.000	0.000	0.000
23	B	23	ALA	0	-0.024	-0.008	28.787	-0.003	-0.003	0.000	0.000	0.000
24	B	24	ILE	0	0.041	0.028	28.627	-0.002	-0.002	0.000	0.000	0.000
25	B	25	LYS	1	0.933	0.962	31.478	-0.026	-0.026	0.000	0.000	0.000
26	B	26	LYS	1	0.923	0.962	31.714	-0.033	-0.033	0.000	0.000	0.000
27	B	27	ILE	0	0.026	0.021	33.238	-0.001	-0.001	0.000	0.000	0.000
28	B	28	ILE	0	-0.026	-0.019	35.412	-0.002	-0.002	0.000	0.000	0.000
29	B	29	ALA	0	-0.021	-0.006	37.868	-0.002	-0.002	0.000	0.000	0.000
30	B	30	GLU	-1	-0.920	-0.968	37.819	0.032	0.032	0.000	0.000	0.000
31	B	31	PHE	0	-0.035	-0.026	38.735	0.000	0.000	0.000	0.000	0.000
32	B	32	ASP	-1	-0.954	-0.970	42.458	0.018	0.018	0.000	0.000	0.000
33	B	33	VAL	0	0.075	0.049	44.352	-0.001	-0.001	0.000	0.000	0.000
34	B	34	VAL	0	-0.039	0.021	43.100	0.000	0.000	0.000	0.000	0.000
35	B	35	LYS	1	0.898	0.952	45.725	-0.022	-0.022	0.000	0.000	0.000
36	B	36	GLU	-1	-0.877	-0.951	48.392	0.016	0.016	0.000	0.000	0.000
37	B	37	SER	0	-0.017	-0.043	48.585	0.000	0.000	0.000	0.000	0.000
38	B	38	VAL	0	-0.032	-0.015	49.726	0.000	0.000	0.000	0.000	0.000
39	B	39	ASN	0	-0.056	-0.033	51.688	-0.001	-0.001	0.000	0.000	0.000
40	B	40	GLU	-1	-0.894	-0.943	53.543	0.017	0.017	0.000	0.000	0.000
41	B	41	LEU	0	-0.053	-0.037	53.030	0.000	0.000	0.000	0.000	0.000
42	B	42	SER	0	0.008	0.001	55.923	0.000	0.000	0.000	0.000	0.000
43	B	43	GLU	-1	-0.892	-0.936	58.119	0.014	0.014	0.000	0.000	0.000
44	B	44	LYS	1	0.891	0.943	57.173	-0.019	-0.019	0.000	0.000	0.000
45	B	45	ALA	0	0.004	-0.009	59.329	0.000	0.000	0.000	0.000	0.000
46	B	46	LYS	1	0.781	0.909	61.292	-0.014	-0.014	0.000	0.000	0.000
47	B	47	THR	0	-0.007	-0.016	64.460	0.000	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.894	-0.931	62.111	0.018	0.018	0.000	0.000	0.000
49	B	49	PRO	0	0.052	0.010	62.534	0.000	0.000	0.000	0.000	0.000
50	B	50	GLN	0	-0.007	-0.012	59.220	0.001	0.001	0.000	0.000	0.000
51	B	51	ALA	0	-0.022	-0.019	57.855	0.001	0.001	0.000	0.000	0.000
52	B	52	ALA	0	0.015	0.008	57.610	0.001	0.001	0.000	0.000	0.000
53	B	53	GLU	-1	-0.916	-0.948	57.521	0.023	0.023	0.000	0.000	0.000
54	B	54	LYN	0	-0.021	0.003	54.017	0.001	0.001	0.000	0.000	0.000
55	B	55	LEU	0	0.020	0.002	53.640	0.001	0.001	0.000	0.000	0.000
56	B	56	ASN	0	0.022	0.012	53.853	0.001	0.001	0.000	0.000	0.000
57	B	57	LYS	1	0.914	0.979	52.267	-0.025	-0.025	0.000	0.000	0.000
58	B	58	LEU	0	0.013	0.003	47.969	0.001	0.001	0.000	0.000	0.000
59	B	59	ILE	0	-0.035	-0.015	49.661	0.001	0.001	0.000	0.000	0.000
60	B	60	GLU	-1	-0.885	-0.939	50.839	0.026	0.026	0.000	0.000	0.000
61	B	61	GLY	0	0.043	0.025	48.098	0.001	0.001	0.000	0.000	0.000
62	B	62	TYR	0	-0.014	-0.027	43.833	0.002	0.002	0.000	0.000	0.000
63	B	63	THR	0	-0.101	-0.056	46.791	0.000	0.000	0.000	0.000	0.000
64	B	64	TYR	0	-0.055	-0.032	47.422	0.001	0.001	0.000	0.000	0.000
65	B	65	GLY	0	0.008	0.019	46.927	0.001	0.001	0.000	0.000	0.000
66	B	66	GLU	-1	-0.889	-0.968	42.341	0.044	0.044	0.000	0.000	0.000
67	B	67	GLU	-1	-0.885	-0.937	41.854	0.039	0.039	0.000	0.000	0.000
68	B	68	ARG	1	0.868	0.947	41.551	-0.033	-0.033	0.000	0.000	0.000
69	B	69	LYS	1	0.932	0.975	40.346	-0.040	-0.040	0.000	0.000	0.000
70	B	70	LEU	0	-0.011	-0.007	36.292	0.004	0.004	0.000	0.000	0.000
71	B	71	TYR	0	-0.024	-0.013	36.837	0.003	0.003	0.000	0.000	0.000
72	B	72	ASP	-1	-0.801	-0.911	37.462	0.042	0.042	0.000	0.000	0.000
73	B	73	SER	0	-0.083	-0.024	34.070	0.004	0.004	0.000	0.000	0.000
74	B	74	ALA	0	-0.029	-0.025	32.638	0.004	0.004	0.000	0.000	0.000
75	B	75	LEU	0	0.018	0.016	32.680	0.002	0.002	0.000	0.000	0.000
76	B	76	SER	0	0.049	0.012	33.994	0.002	0.002	0.000	0.000	0.000
77	B	77	LYS	1	0.858	0.933	28.949	-0.074	-0.074	0.000	0.000	0.000
78	B	78	ILE	0	0.007	0.007	28.962	0.004	0.004	0.000	0.000	0.000
79	B	79	GLU	-1	-0.907	-0.963	30.243	0.043	0.043	0.000	0.000	0.000
80	B	80	LYS	1	0.936	0.968	27.688	-0.083	-0.083	0.000	0.000	0.000
81	B	81	LEU	0	-0.017	-0.013	24.294	0.004	0.004	0.000	0.000	0.000
82	B	82	ILE	0	-0.018	-0.003	26.743	-0.002	-0.002	0.000	0.000	0.000
83	B	83	GLU	-1	-0.910	-0.950	28.129	0.068	0.068	0.000	0.000	0.000
84	B	84	THR	0	-0.070	-0.027	24.151	0.001	0.001	0.000	0.000	0.000
85	B	85	LEU	0	-0.135	-0.066	23.313	0.002	0.002	0.000	0.000	0.000
86	B	86	NME	0	-0.039	-0.007	26.738	-0.005	-0.005	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:ACE )