FMO DATABASE

FMODB ID: N9JVQ

Calculation Name: 5XFS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XFS

Chain ID: A

ChEMBL ID:

UniProt ID: O53943

Base Structure: X-ray

Registration Date: 2023-06-26

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	78
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-341600.39539
FMO2-HF: Nuclear repulsion	314082.75243
FMO2-HF: Total energy	-27517.642959
FMO2-MP2: Total energy	-27596.583182

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:7:VAL)

Summations of interaction energy for fragment #1(A:7:VAL)

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.
-3.877	0.578	1.691	-1.716	-4.429	-0.004

Interaction energy analysis for fragmet #1(A:7:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / 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

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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	A	9	GLU	-1	-0.939	-0.945	3.505	-2.429	-0.502	0.000	-0.738	-1.189	0.001
4	A	10	GLU	-1	-0.900	-0.951	2.404	-3.718	-2.366	1.641	-0.705	-2.288	-0.005
5	A	11	LEU	0	-0.054	-0.017	3.016	0.194	1.233	0.051	-0.265	-0.825	0.000
6	A	12	THR	0	0.002	-0.026	5.141	0.554	0.691	-0.001	-0.008	-0.127	0.000
7	A	13	ALA	0	0.013	0.021	7.327	0.301	0.301	0.000	0.000	0.000	0.000
8	A	14	ALA	0	0.002	-0.004	7.458	0.271	0.271	0.000	0.000	0.000	0.000
9	A	15	ALA	0	0.007	0.004	9.068	0.199	0.199	0.000	0.000	0.000	0.000
10	A	16	ALA	0	0.013	0.004	11.205	0.117	0.117	0.000	0.000	0.000	0.000
11	A	17	GLN	0	-0.047	-0.018	11.846	0.070	0.070	0.000	0.000	0.000	0.000
12	A	18	LEU	0	0.028	-0.002	12.006	0.084	0.084	0.000	0.000	0.000	0.000
13	A	19	GLY	0	0.050	0.031	14.864	0.063	0.063	0.000	0.000	0.000	0.000
14	A	20	THR	0	-0.032	-0.024	16.804	0.048	0.048	0.000	0.000	0.000	0.000
15	A	21	ILE	0	-0.045	-0.015	17.085	0.029	0.029	0.000	0.000	0.000	0.000
16	A	22	GLY	0	0.046	0.028	18.945	0.027	0.027	0.000	0.000	0.000	0.000
17	A	23	ALA	0	0.008	0.001	20.857	0.024	0.024	0.000	0.000	0.000	0.000
18	A	24	ALA	0	-0.012	-0.003	22.449	0.019	0.019	0.000	0.000	0.000	0.000
19	A	25	MET	0	-0.051	-0.003	23.035	0.020	0.020	0.000	0.000	0.000	0.000
20	A	26	ALA	0	0.053	0.013	24.918	0.016	0.016	0.000	0.000	0.000	0.000
21	A	27	ALA	0	-0.023	-0.006	26.765	0.013	0.013	0.000	0.000	0.000	0.000
22	A	28	GLN	0	-0.005	-0.003	28.037	0.008	0.008	0.000	0.000	0.000	0.000
23	A	29	ASN	0	0.044	0.019	27.666	0.010	0.010	0.000	0.000	0.000	0.000
24	A	30	ALA	0	0.040	0.022	31.062	0.009	0.009	0.000	0.000	0.000	0.000
25	A	31	ALA	0	-0.042	-0.019	32.637	0.007	0.007	0.000	0.000	0.000	0.000
26	A	32	ALA	0	-0.002	-0.004	33.753	0.005	0.005	0.000	0.000	0.000	0.000
27	A	33	ALA	0	0.031	0.033	35.509	0.005	0.005	0.000	0.000	0.000	0.000
28	A	34	ALA	0	0.028	0.032	37.170	0.004	0.004	0.000	0.000	0.000	0.000
29	A	35	PRO	0	-0.034	-0.018	38.540	0.004	0.004	0.000	0.000	0.000	0.000
30	A	36	THR	0	-0.055	-0.041	37.397	0.002	0.002	0.000	0.000	0.000	0.000
31	A	37	THR	0	-0.027	-0.040	40.006	0.003	0.003	0.000	0.000	0.000	0.000
32	A	38	ALA	0	-0.033	-0.009	42.715	0.004	0.004	0.000	0.000	0.000	0.000
33	A	39	ILE	0	-0.035	-0.013	43.164	0.001	0.001	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.015	0.009	47.013	0.002	0.002	0.000	0.000	0.000	0.000
35	A	41	PRO	0	-0.010	-0.016	50.822	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	42	ALA	0	-0.008	0.005	52.536	0.000	0.000	0.000	0.000	0.000	0.000
37	A	43	ALA	0	-0.008	-0.003	54.018	0.001	0.001	0.000	0.000	0.000	0.000
38	A	44	LEU	0	-0.022	-0.029	57.151	0.000	0.000	0.000	0.000	0.000	0.000
39	A	45	ASP	-1	-0.782	-0.844	58.185	-0.034	-0.034	0.000	0.000	0.000	0.000
40	A	46	GLU	-1	-0.856	-0.950	57.769	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	47	VAL	0	-0.031	-0.008	54.569	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	48	SER	0	-0.066	-0.061	53.853	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	49	ALA	0	-0.015	-0.009	52.846	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	50	LEU	0	-0.016	-0.003	51.710	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	51	GLN	0	0.010	0.001	47.925	0.000	0.000	0.000	0.000	0.000	0.000
46	A	52	ALA	0	0.021	0.012	48.051	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	53	ALA	0	0.010	0.018	47.490	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	54	LEU	0	-0.024	-0.012	46.417	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	55	PHE	0	-0.016	-0.013	43.006	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	56	THR	0	-0.014	-0.002	42.507	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	57	ALA	0	0.007	0.021	42.660	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	58	TYR	0	-0.014	-0.007	36.318	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.043	0.017	38.272	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	60	THR	0	-0.041	-0.036	37.643	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	61	PHE	0	-0.026	-0.024	37.768	0.000	0.000	0.000	0.000	0.000	0.000
56	A	62	TYR	0	-0.032	-0.022	30.112	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	63	GLN	0	-0.027	-0.005	33.139	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	64	GLN	0	-0.030	-0.009	32.951	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	65	VAL	0	0.029	0.014	30.782	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	66	SER	0	-0.040	-0.031	28.887	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	67	ALA	0	0.000	-0.001	27.851	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	68	GLU	-1	-0.964	-0.981	27.843	-0.053	-0.053	0.000	0.000	0.000	0.000
63	A	69	ALA	0	-0.003	-0.009	25.470	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	70	GLN	0	-0.034	-0.024	23.607	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	71	ALA	0	0.055	0.037	22.891	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	72	MET	0	-0.009	-0.006	21.548	0.003	0.003	0.000	0.000	0.000	0.000
67	A	73	HIS	0	-0.046	-0.016	17.450	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	74	ASP	-1	-0.870	-0.942	18.166	-0.164	-0.164	0.000	0.000	0.000	0.000
69	A	75	MET	0	-0.062	-0.031	18.464	0.005	0.005	0.000	0.000	0.000	0.000
70	A	76	PHE	0	-0.010	0.015	12.122	0.016	0.016	0.000	0.000	0.000	0.000
71	A	77	VAL	0	0.025	0.005	13.945	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	78	ASN	0	-0.026	-0.011	13.743	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	79	THR	0	-0.042	-0.035	13.550	0.046	0.046	0.000	0.000	0.000	0.000
74	A	80	LEU	0	-0.020	-0.008	7.699	0.071	0.071	0.000	0.000	0.000	0.000
75	A	81	GLY	0	-0.005	-0.010	9.565	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	82	ILE	0	-0.052	-0.024	11.334	0.067	0.067	0.000	0.000	0.000	0.000
77	A	83	SER	0	-0.070	-0.016	7.933	0.193	0.193	0.000	0.000	0.000	0.000
78	A	84	ALA	0	-0.040	-0.021	7.009	0.194	0.194	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:VAL)