FMO DATABASE

FMODB ID: LJ4Z9

Calculation Name: 1XOU-B-Xray372

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: 2023-06-20

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	84
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-468248.413467
FMO2-HF: Nuclear repulsion	435402.315725
FMO2-HF: Total energy	-32846.097742
FMO2-MP2: Total energy	-32944.526516

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:2:GLY)

Summations of interaction energy for fragment #1(B:2:GLY)

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.
4.033	6.209	0.683	-1.054	-1.806	0.004

Interaction energy analysis for fragmet #1(B:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.015

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	B	4	VAL	0	0.049	0.024	3.683	0.026	0.948	0.009	-0.378	-0.553	0.001
4	B	5	SER	0	0.005	0.003	2.228	0.490	1.300	0.674	-0.549	-0.936	0.003
5	B	6	GLN	0	0.010	0.005	3.664	0.590	1.034	0.000	-0.127	-0.317	0.000
6	B	7	THR	0	-0.032	-0.013	5.404	0.799	0.799	0.000	0.000	0.000	0.000
7	B	8	ARG	1	0.995	1.007	7.467	1.113	1.113	0.000	0.000	0.000	0.000
8	B	9	ASN	0	0.013	-0.016	6.868	0.250	0.250	0.000	0.000	0.000	0.000
9	B	10	LYS	1	0.944	0.971	9.364	0.566	0.566	0.000	0.000	0.000	0.000
10	B	11	GLU	-1	-0.886	-0.937	11.476	-0.569	-0.569	0.000	0.000	0.000	0.000
11	B	12	LEU	0	-0.054	-0.028	12.291	0.087	0.087	0.000	0.000	0.000	0.000
12	B	13	LEU	0	0.006	0.005	12.168	0.059	0.059	0.000	0.000	0.000	0.000
13	B	14	ASP	-1	-0.891	-0.931	15.281	-0.188	-0.188	0.000	0.000	0.000	0.000
14	B	15	LYS	1	0.983	0.979	16.392	0.402	0.402	0.000	0.000	0.000	0.000
15	B	16	LYS	1	0.924	0.952	16.342	0.251	0.251	0.000	0.000	0.000	0.000
16	B	17	ILE	0	0.037	0.022	18.376	0.020	0.020	0.000	0.000	0.000	0.000
17	B	18	ARG	1	0.955	0.968	21.191	0.187	0.187	0.000	0.000	0.000	0.000
18	B	19	SER	0	-0.057	-0.017	22.606	0.010	0.010	0.000	0.000	0.000	0.000
19	B	20	GLU	-1	-0.857	-0.929	23.829	-0.092	-0.092	0.000	0.000	0.000	0.000
20	B	21	ILE	0	-0.060	-0.023	24.853	0.012	0.012	0.000	0.000	0.000	0.000
21	B	22	GLU	-1	-0.944	-0.984	27.246	-0.090	-0.090	0.000	0.000	0.000	0.000
22	B	23	ALA	0	-0.025	-0.008	28.469	0.007	0.007	0.000	0.000	0.000	0.000
23	B	24	ILE	0	0.043	0.028	28.641	0.007	0.007	0.000	0.000	0.000	0.000
24	B	25	LYS	1	0.933	0.961	30.848	0.079	0.079	0.000	0.000	0.000	0.000
25	B	26	LYS	1	0.919	0.962	31.309	0.093	0.093	0.000	0.000	0.000	0.000
26	B	27	ILE	0	0.029	0.022	33.263	0.004	0.004	0.000	0.000	0.000	0.000
27	B	28	ILE	0	-0.026	-0.019	35.160	0.004	0.004	0.000	0.000	0.000	0.000
28	B	29	ALA	0	-0.023	-0.007	37.554	0.003	0.003	0.000	0.000	0.000	0.000
29	B	30	GLU	-1	-0.920	-0.968	37.787	-0.053	-0.053	0.000	0.000	0.000	0.000
30	B	31	PHE	0	-0.033	-0.025	38.854	0.003	0.003	0.000	0.000	0.000	0.000
31	B	32	ASP	-1	-0.955	-0.970	42.363	-0.031	-0.031	0.000	0.000	0.000	0.000
32	B	33	VAL	0	0.074	0.049	44.142	0.002	0.002	0.000	0.000	0.000	0.000
33	B	34	VAL	0	-0.039	0.020	43.209	0.002	0.002	0.000	0.000	0.000	0.000
34	B	35	LYS	1	0.899	0.953	45.495	0.032	0.032	0.000	0.000	0.000	0.000
35	B	36	GLU	-1	-0.880	-0.952	48.321	-0.031	-0.031	0.000	0.000	0.000	0.000
36	B	37	SER	0	-0.015	-0.042	48.593	0.001	0.001	0.000	0.000	0.000	0.000
37	B	38	VAL	0	-0.031	-0.014	49.834	0.002	0.002	0.000	0.000	0.000	0.000
38	B	39	ASN	0	-0.056	-0.033	51.799	0.000	0.000	0.000	0.000	0.000	0.000
39	B	40	GLU	-1	-0.897	-0.944	53.551	-0.026	-0.026	0.000	0.000	0.000	0.000
40	B	41	LEU	0	-0.054	-0.037	53.338	0.001	0.001	0.000	0.000	0.000	0.000
41	B	42	SER	0	0.012	0.002	56.108	0.001	0.001	0.000	0.000	0.000	0.000
42	B	43	GLU	-1	-0.894	-0.936	58.258	-0.017	-0.017	0.000	0.000	0.000	0.000
43	B	44	LYS	1	0.891	0.943	57.466	0.021	0.021	0.000	0.000	0.000	0.000
44	B	45	ALA	0	0.005	-0.009	59.603	0.001	0.001	0.000	0.000	0.000	0.000
45	B	46	LYS	1	0.781	0.908	61.559	0.017	0.017	0.000	0.000	0.000	0.000
46	B	47	THR	0	-0.007	-0.017	64.653	0.000	0.000	0.000	0.000	0.000	0.000
47	B	48	ASP	-1	-0.893	-0.929	62.506	-0.015	-0.015	0.000	0.000	0.000	0.000
48	B	49	PRO	0	0.051	0.010	62.905	0.000	0.000	0.000	0.000	0.000	0.000
49	B	50	GLN	0	-0.008	-0.012	59.793	0.000	0.000	0.000	0.000	0.000	0.000
50	B	51	ALA	0	-0.020	-0.019	58.263	0.000	0.000	0.000	0.000	0.000	0.000
51	B	52	ALA	0	0.015	0.008	58.011	0.000	0.000	0.000	0.000	0.000	0.000
52	B	53	GLU	-1	-0.919	-0.950	58.164	-0.012	-0.012	0.000	0.000	0.000	0.000
53	B	54	LYN	0	-0.018	0.004	54.480	0.000	0.000	0.000	0.000	0.000	0.000
54	B	55	LEU	0	0.020	0.002	53.933	0.000	0.000	0.000	0.000	0.000	0.000
55	B	56	ASN	0	0.021	0.011	54.261	0.000	0.000	0.000	0.000	0.000	0.000
56	B	57	LYS	1	0.914	0.979	52.899	0.012	0.012	0.000	0.000	0.000	0.000
57	B	58	LEU	0	0.013	0.003	48.371	0.000	0.000	0.000	0.000	0.000	0.000
58	B	59	ILE	0	-0.035	-0.014	50.106	0.000	0.000	0.000	0.000	0.000	0.000
59	B	60	GLU	-1	-0.887	-0.940	51.272	-0.010	-0.010	0.000	0.000	0.000	0.000
60	B	61	GLY	0	0.043	0.025	48.666	0.001	0.001	0.000	0.000	0.000	0.000
61	B	62	TYR	0	-0.013	-0.026	44.064	0.000	0.000	0.000	0.000	0.000	0.000
62	B	63	THR	0	-0.100	-0.056	47.167	0.001	0.001	0.000	0.000	0.000	0.000
63	B	64	TYR	0	-0.055	-0.032	48.016	0.001	0.001	0.000	0.000	0.000	0.000
64	B	65	GLY	0	0.007	0.019	47.613	0.001	0.001	0.000	0.000	0.000	0.000
65	B	66	GLU	-1	-0.888	-0.967	43.176	-0.010	-0.010	0.000	0.000	0.000	0.000
66	B	67	GLU	-1	-0.884	-0.937	42.504	-0.020	-0.020	0.000	0.000	0.000	0.000
67	B	68	ARG	1	0.867	0.946	42.029	0.009	0.009	0.000	0.000	0.000	0.000
68	B	69	LYS	1	0.933	0.975	41.087	0.008	0.008	0.000	0.000	0.000	0.000
69	B	70	LEU	0	-0.010	-0.007	36.951	0.000	0.000	0.000	0.000	0.000	0.000
70	B	71	TYR	0	-0.024	-0.014	37.326	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	72	ASP	-1	-0.801	-0.911	37.790	-0.013	-0.013	0.000	0.000	0.000	0.000
72	B	73	SER	0	-0.082	-0.024	34.729	0.000	0.000	0.000	0.000	0.000	0.000
73	B	74	ALA	0	-0.030	-0.026	33.019	0.000	0.000	0.000	0.000	0.000	0.000
74	B	75	LEU	0	0.018	0.015	32.929	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	76	SER	0	0.049	0.012	34.172	0.001	0.001	0.000	0.000	0.000	0.000
76	B	77	LYS	1	0.859	0.933	29.331	0.025	0.025	0.000	0.000	0.000	0.000
77	B	78	ILE	0	0.006	0.007	29.182	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	79	GLU	-1	-0.905	-0.963	30.214	-0.011	-0.011	0.000	0.000	0.000	0.000
79	B	80	LYS	1	0.934	0.968	28.065	0.000	0.000	0.000	0.000	0.000	0.000
80	B	81	LEU	0	-0.018	-0.015	24.479	0.003	0.003	0.000	0.000	0.000	0.000
81	B	82	ILE	0	-0.032	-0.012	26.614	0.000	0.000	0.000	0.000	0.000	0.000
82	B	83	GLU	-1	-0.932	-0.959	28.362	0.022	0.022	0.000	0.000	0.000	0.000
83	B	84	THR	0	-0.073	-0.026	24.211	0.003	0.003	0.000	0.000	0.000	0.000
84	B	85	LEU	0	-0.125	-0.050	22.894	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:GLY)