FMO DATABASE

FMODB ID: 1797Z

Calculation Name: 4J4F-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J4F

Chain ID: C

ChEMBL ID:

UniProt ID: P81180

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

Total energy (hartree)

FMO2-HF: Electronic energy	-526315.795954
FMO2-HF: Nuclear repulsion	487091.677489
FMO2-HF: Total energy	-39224.118465
FMO2-MP2: Total energy	-39336.073465

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(C:1:LEU)

Summations of interaction energy for fragment #1(C:1:LEU)

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.
-1.986	0.685	0.833	-1.107	-2.397	0.003

Interaction energy analysis for fragmet #1(C:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.021

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	C	3	LYS	1	0.911	0.970	3.703	0.107	2.047	-0.020	-0.844	-1.075	0.002
4	C	4	PHE	0	0.079	0.031	5.723	0.225	0.225	0.000	0.000	0.000	0.000
5	C	5	SER	0	-0.021	-0.027	7.967	0.027	0.027	0.000	0.000	0.000	0.000
6	C	6	GLN	0	-0.017	-0.027	8.602	-0.148	-0.148	0.000	0.000	0.000	0.000
7	C	7	THR	0	0.024	0.025	6.725	0.040	0.040	0.000	0.000	0.000	0.000
8	C	8	CYS	0	-0.059	-0.015	8.199	0.147	0.147	0.000	0.000	0.000	0.000
9	C	9	TYR	0	0.021	0.000	11.285	-0.107	-0.107	0.000	0.000	0.000	0.000
10	C	10	ASN	0	-0.011	-0.016	15.092	0.020	0.020	0.000	0.000	0.000	0.000
11	C	11	SER	0	-0.006	0.003	14.072	0.038	0.038	0.000	0.000	0.000	0.000
12	C	12	ALA	0	-0.004	0.014	16.574	-0.024	-0.024	0.000	0.000	0.000	0.000
13	C	13	ILE	0	0.004	0.004	17.888	0.017	0.017	0.000	0.000	0.000	0.000
14	C	14	GLN	0	0.007	0.012	19.919	-0.009	-0.009	0.000	0.000	0.000	0.000
15	C	15	GLY	0	0.000	-0.004	22.069	0.008	0.008	0.000	0.000	0.000	0.000
16	C	16	SER	0	-0.018	-0.039	20.076	-0.010	-0.010	0.000	0.000	0.000	0.000
17	C	17	VAL	0	0.000	0.004	17.760	0.008	0.008	0.000	0.000	0.000	0.000
18	C	18	LEU	0	-0.013	0.002	12.047	-0.016	-0.016	0.000	0.000	0.000	0.000
19	C	19	THR	0	-0.025	-0.042	14.950	0.035	0.035	0.000	0.000	0.000	0.000
20	C	20	SER	0	0.004	-0.021	12.197	-0.034	-0.034	0.000	0.000	0.000	0.000
21	C	21	THR	0	-0.015	0.003	13.489	0.065	0.065	0.000	0.000	0.000	0.000
22	C	23	GLU	-1	-0.888	-0.953	8.305	0.289	0.289	0.000	0.000	0.000	0.000
23	C	24	ARG	1	0.910	0.948	7.598	-0.580	-0.580	0.000	0.000	0.000	0.000
24	C	25	THR	0	-0.007	-0.008	4.254	-0.795	-0.646	-0.001	-0.043	-0.105	0.000
25	C	26	ASN	0	-0.017	-0.016	6.450	-0.590	-0.590	0.000	0.000	0.000	0.000
26	C	27	GLY	0	0.051	0.043	9.770	-0.194	-0.194	0.000	0.000	0.000	0.000
27	C	28	GLY	0	-0.013	-0.003	11.847	0.055	0.055	0.000	0.000	0.000	0.000
28	C	29	TYR	0	0.023	0.004	11.922	0.132	0.132	0.000	0.000	0.000	0.000
29	C	30	ASN	0	-0.026	-0.020	11.295	-0.137	-0.137	0.000	0.000	0.000	0.000
30	C	31	THR	0	0.000	0.022	12.462	0.005	0.005	0.000	0.000	0.000	0.000
31	C	32	SER	0	-0.064	-0.017	11.640	0.037	0.037	0.000	0.000	0.000	0.000
32	C	33	SER	0	0.074	0.025	14.003	-0.041	-0.041	0.000	0.000	0.000	0.000
33	C	34	ILE	0	-0.006	0.016	10.215	0.040	0.040	0.000	0.000	0.000	0.000
34	C	35	ASP	-1	-0.796	-0.872	14.007	0.094	0.094	0.000	0.000	0.000	0.000
35	C	36	LEU	0	-0.007	-0.019	13.310	-0.003	-0.003	0.000	0.000	0.000	0.000
36	C	37	ASN	0	-0.030	-0.018	16.405	-0.029	-0.029	0.000	0.000	0.000	0.000
37	C	38	SER	0	-0.003	0.003	17.105	-0.004	-0.004	0.000	0.000	0.000	0.000
38	C	39	VAL	0	-0.036	-0.015	12.969	-0.009	-0.009	0.000	0.000	0.000	0.000
39	C	40	ILE	0	-0.052	-0.014	14.608	-0.026	-0.026	0.000	0.000	0.000	0.000
40	C	41	GLU	-1	-0.842	-0.922	17.492	-0.002	-0.002	0.000	0.000	0.000	0.000
41	C	42	ASN	0	-0.031	-0.024	21.101	-0.014	-0.014	0.000	0.000	0.000	0.000
42	C	43	VAL	0	0.027	0.016	22.464	0.002	0.002	0.000	0.000	0.000	0.000
43	C	44	ASP	-1	-0.907	-0.955	25.101	-0.031	-0.031	0.000	0.000	0.000	0.000
44	C	45	GLY	0	-0.010	-0.006	27.500	-0.002	-0.002	0.000	0.000	0.000	0.000
45	C	46	SER	0	-0.065	-0.031	22.929	-0.005	-0.005	0.000	0.000	0.000	0.000
46	C	47	LEU	0	-0.009	-0.001	19.306	0.003	0.003	0.000	0.000	0.000	0.000
47	C	48	LYS	1	0.908	0.951	18.240	0.058	0.058	0.000	0.000	0.000	0.000
48	C	49	TRP	0	-0.013	-0.005	11.543	0.009	0.009	0.000	0.000	0.000	0.000
49	C	50	GLN	0	0.049	0.043	15.970	-0.009	-0.009	0.000	0.000	0.000	0.000
50	C	51	GLY	0	-0.014	-0.004	16.510	-0.009	-0.009	0.000	0.000	0.000	0.000
51	C	52	SER	0	-0.024	-0.034	17.844	0.010	0.010	0.000	0.000	0.000	0.000
52	C	53	ASN	0	0.070	0.027	19.578	-0.008	-0.008	0.000	0.000	0.000	0.000
53	C	54	PHE	0	0.065	0.006	22.942	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	55	ILE	0	0.011	0.008	24.947	-0.004	-0.004	0.000	0.000	0.000	0.000
55	C	56	GLU	-1	-0.962	-0.968	19.709	0.023	0.023	0.000	0.000	0.000	0.000
56	C	57	THR	0	-0.088	-0.030	18.710	-0.007	-0.007	0.000	0.000	0.000	0.000
57	C	58	CYS	0	-0.059	-0.018	21.871	-0.005	-0.005	0.000	0.000	0.000	0.000
58	C	59	ARG	1	0.913	0.957	25.081	0.056	0.056	0.000	0.000	0.000	0.000
59	C	60	ASN	0	-0.019	-0.026	27.926	0.001	0.001	0.000	0.000	0.000	0.000
60	C	61	THR	0	0.003	0.009	30.052	-0.001	-0.001	0.000	0.000	0.000	0.000
61	C	62	GLN	0	-0.044	-0.015	32.287	0.001	0.001	0.000	0.000	0.000	0.000
62	C	63	LEU	0	0.018	0.018	35.132	-0.001	-0.001	0.000	0.000	0.000	0.000
63	C	64	ALA	0	-0.012	-0.012	36.078	-0.001	-0.001	0.000	0.000	0.000	0.000
64	C	65	GLY	0	0.035	0.019	37.947	0.000	0.000	0.000	0.000	0.000	0.000
65	C	66	SER	0	-0.037	-0.036	41.167	0.001	0.001	0.000	0.000	0.000	0.000
66	C	67	SER	0	-0.034	-0.023	39.782	0.001	0.001	0.000	0.000	0.000	0.000
67	C	68	GLU	-1	-0.901	-0.928	35.048	-0.032	-0.032	0.000	0.000	0.000	0.000
68	C	69	LEU	0	-0.018	0.000	30.438	0.002	0.002	0.000	0.000	0.000	0.000
69	C	70	ALA	0	-0.002	-0.004	31.685	-0.003	-0.003	0.000	0.000	0.000	0.000
70	C	71	ALA	0	0.019	-0.009	28.130	0.004	0.004	0.000	0.000	0.000	0.000
71	C	72	GLU	-1	-0.876	-0.917	26.325	-0.052	-0.052	0.000	0.000	0.000	0.000
72	C	74	LYS	1	0.947	0.973	18.345	0.037	0.037	0.000	0.000	0.000	0.000
73	C	75	THR	0	0.007	0.010	16.503	0.001	0.001	0.000	0.000	0.000	0.000
74	C	76	ARG	1	0.888	0.920	12.770	0.078	0.078	0.000	0.000	0.000	0.000
75	C	77	ALA	0	-0.021	-0.003	11.591	-0.018	-0.018	0.000	0.000	0.000	0.000
76	C	78	GLN	0	0.007	0.001	5.822	-0.078	-0.078	0.000	0.000	0.000	0.000
77	C	79	GLN	0	0.000	0.007	8.522	-0.026	-0.026	0.000	0.000	0.000	0.000
78	C	80	PHE	0	0.006	0.008	2.418	-0.792	-0.210	0.854	-0.220	-1.217	0.001
79	C	81	VAL	0	0.011	0.005	8.068	0.044	0.044	0.000	0.000	0.000	0.000
80	C	82	SER	0	-0.026	-0.014	9.421	-0.080	-0.080	0.000	0.000	0.000	0.000
81	C	83	THR	0	-0.008	-0.006	9.636	0.084	0.084	0.000	0.000	0.000	0.000
82	C	84	LYS	1	0.953	0.962	12.072	0.210	0.210	0.000	0.000	0.000	0.000
83	C	85	ILE	0	0.044	0.029	13.918	0.019	0.019	0.000	0.000	0.000	0.000
84	C	86	ASN	0	0.016	0.007	16.375	-0.010	-0.010	0.000	0.000	0.000	0.000
85	C	87	LEU	0	0.021	0.007	14.511	0.014	0.014	0.000	0.000	0.000	0.000
86	C	88	ASP	-1	-0.842	-0.929	18.545	-0.046	-0.046	0.000	0.000	0.000	0.000
87	C	89	ASP	-1	-0.994	-0.981	20.776	-0.086	-0.086	0.000	0.000	0.000	0.000
88	C	90	HIS	1	0.805	0.876	20.073	0.037	0.037	0.000	0.000	0.000	0.000
89	C	91	ILE	0	-0.054	0.000	17.639	0.019	0.019	0.000	0.000	0.000	0.000
90	C	92	ALA	0	0.076	0.052	21.281	-0.009	-0.009	0.000	0.000	0.000	0.000
91	C	93	ASN	0	-0.014	-0.019	24.092	0.016	0.016	0.000	0.000	0.000	0.000
92	C	94	ILE	0	-0.003	-0.014	26.340	-0.002	-0.002	0.000	0.000	0.000	0.000
93	C	95	ASP	-1	-0.940	-0.972	28.484	0.039	0.039	0.000	0.000	0.000	0.000
94	C	96	GLY	0	0.015	0.016	28.132	0.004	0.004	0.000	0.000	0.000	0.000
95	C	97	THR	0	-0.057	-0.031	23.927	0.010	0.010	0.000	0.000	0.000	0.000
96	C	98	LEU	0	-0.018	-0.008	19.077	-0.005	-0.005	0.000	0.000	0.000	0.000
97	C	99	LYS	1	0.915	0.957	21.864	-0.057	-0.057	0.000	0.000	0.000	0.000
98	C	100	TYR	0	0.004	0.016	18.827	-0.016	-0.016	0.000	0.000	0.000	0.000
99	C	101	GLU	-1	-0.907	-0.952	21.461	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:LEU)