FMO DATABASE

FMODB ID: 5399Z

Calculation Name: 4CHK-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CHK

Chain ID: A

ChEMBL ID:

UniProt ID: P93024

Base Structure: X-ray

Registration Date: 2021-09-07

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	100
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-714224.918319
FMO2-HF: Nuclear repulsion	674180.784831
FMO2-HF: Total energy	-40044.133487
FMO2-MP2: Total energy	-40157.833732

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:17:ACE )

Summations of interaction energy for fragment #1(A:17: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.
0.571	1.58	-0.005	-0.488	-0.516	-0.001

Interaction energy analysis for fragmet #1(A:17:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / 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

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	19	THR	0	0.072	0.052	3.850	0.321	1.330	-0.005	-0.488	-0.516	-0.001
4	A	20	TYR	0	-0.020	0.003	6.736	0.269	0.269	0.000	0.000	0.000	0.000
5	A	21	THR	0	0.027	0.026	8.848	-0.164	-0.164	0.000	0.000	0.000	0.000
6	A	22	LYS	1	0.920	0.962	10.027	0.648	0.648	0.000	0.000	0.000	0.000
7	A	23	VAL	0	0.077	0.052	13.317	0.046	0.046	0.000	0.000	0.000	0.000
8	A	24	GLN	0	-0.056	-0.043	15.893	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	25	LYS	1	1.034	1.020	19.196	0.147	0.147	0.000	0.000	0.000	0.000
10	A	26	THR	0	0.008	-0.007	23.002	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	27	GLY	0	0.003	0.005	24.650	0.010	0.010	0.000	0.000	0.000	0.000
12	A	28	SER	0	-0.037	-0.005	23.440	0.009	0.009	0.000	0.000	0.000	0.000
13	A	29	VAL	0	-0.004	0.007	19.767	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	30	GLY	0	0.012	0.012	17.640	0.004	0.004	0.000	0.000	0.000	0.000
15	A	31	ARG	1	0.946	0.962	16.496	0.240	0.240	0.000	0.000	0.000	0.000
16	A	32	SER	0	-0.030	-0.037	11.599	-0.109	-0.109	0.000	0.000	0.000	0.000
17	A	33	ILE	0	-0.002	0.007	13.548	0.027	0.027	0.000	0.000	0.000	0.000
18	A	34	ASP	-1	-0.834	-0.909	12.810	-0.387	-0.387	0.000	0.000	0.000	0.000
19	A	35	VAL	0	0.018	-0.001	13.788	0.048	0.048	0.000	0.000	0.000	0.000
20	A	36	THR	0	0.033	0.024	13.525	0.046	0.046	0.000	0.000	0.000	0.000
21	A	37	SER	0	-0.067	-0.023	16.379	0.031	0.031	0.000	0.000	0.000	0.000
22	A	38	PHE	0	0.037	0.018	17.382	0.016	0.016	0.000	0.000	0.000	0.000
23	A	39	LYS	1	0.886	0.914	20.264	0.113	0.113	0.000	0.000	0.000	0.000
24	A	40	ASP	-1	-0.802	-0.877	22.606	-0.077	-0.077	0.000	0.000	0.000	0.000
25	A	41	TYR	0	0.014	-0.038	21.886	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	42	GLU	-1	-0.946	-0.961	25.098	-0.073	-0.073	0.000	0.000	0.000	0.000
27	A	43	GLU	-1	-0.960	-0.967	23.923	-0.115	-0.115	0.000	0.000	0.000	0.000
28	A	44	LEU	0	-0.045	-0.026	18.983	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	45	LYS	1	0.898	0.943	22.836	0.080	0.080	0.000	0.000	0.000	0.000
30	A	46	SER	0	0.061	0.036	25.309	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	47	ALA	0	0.016	0.016	22.657	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	48	ILE	0	-0.024	-0.034	20.189	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	49	GLU	-1	-0.769	-0.889	23.294	-0.097	-0.097	0.000	0.000	0.000	0.000
34	A	50	CYS	0	-0.021	-0.003	26.561	0.005	0.005	0.000	0.000	0.000	0.000
35	A	51	MET	0	-0.145	-0.054	19.157	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	52	PHE	0	-0.109	-0.071	19.892	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	53	GLY	0	0.015	0.036	25.831	0.007	0.007	0.000	0.000	0.000	0.000
38	A	54	LEU	0	-0.093	-0.055	26.594	0.005	0.005	0.000	0.000	0.000	0.000
39	A	55	GLU	-1	-0.851	-0.941	30.212	-0.097	-0.097	0.000	0.000	0.000	0.000
40	A	56	GLY	0	-0.024	0.001	32.015	0.006	0.006	0.000	0.000	0.000	0.000
41	A	57	LEU	0	-0.036	-0.023	31.166	0.005	0.005	0.000	0.000	0.000	0.000
42	A	58	LEU	0	-0.026	-0.030	25.393	0.000	0.000	0.000	0.000	0.000	0.000
43	A	59	THR	0	-0.053	-0.025	29.148	0.002	0.002	0.000	0.000	0.000	0.000
44	A	60	HIS	0	0.044	0.028	31.491	0.007	0.007	0.000	0.000	0.000	0.000
45	A	61	PRO	0	-0.003	0.001	32.864	0.001	0.001	0.000	0.000	0.000	0.000
46	A	62	GLN	0	-0.008	-0.006	34.494	0.001	0.001	0.000	0.000	0.000	0.000
47	A	63	SER	0	-0.051	-0.022	37.377	0.002	0.002	0.000	0.000	0.000	0.000
48	A	64	SER	0	0.007	0.007	32.780	0.001	0.001	0.000	0.000	0.000	0.000
49	A	65	GLY	0	0.002	-0.011	34.340	0.001	0.001	0.000	0.000	0.000	0.000
50	A	66	TRP	0	-0.042	-0.023	28.312	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	67	LYS	1	0.935	0.970	27.447	0.072	0.072	0.000	0.000	0.000	0.000
52	A	68	LEU	0	0.023	0.027	21.655	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	69	VAL	0	-0.003	-0.010	21.573	0.008	0.008	0.000	0.000	0.000	0.000
54	A	70	TYR	0	-0.029	-0.034	16.983	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	71	VAL	0	0.007	0.025	15.499	0.014	0.014	0.000	0.000	0.000	0.000
56	A	72	ASP	-1	-0.761	-0.898	15.405	-0.096	-0.096	0.000	0.000	0.000	0.000
57	A	73	TYR	0	-0.135	-0.084	13.391	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	74	GLU	-1	-0.882	-0.925	14.393	0.028	0.028	0.000	0.000	0.000	0.000
59	A	75	SER	0	-0.138	-0.083	15.578	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	76	ASP	-1	-0.868	-0.912	17.455	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	77	VAL	0	-0.090	-0.057	19.701	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	78	LEU	0	0.056	0.035	20.514	0.011	0.011	0.000	0.000	0.000	0.000
63	A	79	LEU	0	-0.025	-0.026	22.512	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	80	VAL	0	-0.027	-0.025	20.914	0.001	0.001	0.000	0.000	0.000	0.000
65	A	81	GLY	0	-0.066	-0.056	23.650	0.003	0.003	0.000	0.000	0.000	0.000
66	A	82	ASP	-1	-0.913	-0.935	26.045	-0.054	-0.054	0.000	0.000	0.000	0.000
67	A	83	ASP	-1	-0.862	-0.917	22.959	-0.052	-0.052	0.000	0.000	0.000	0.000
68	A	84	PRO	0	0.009	0.012	24.448	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	85	TRP	0	0.008	-0.005	19.455	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	86	GLU	-1	-0.911	-0.979	20.508	-0.061	-0.061	0.000	0.000	0.000	0.000
71	A	87	GLU	-1	-0.918	-0.951	19.300	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	88	PHE	0	0.027	0.026	18.316	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	89	VAL	0	-0.058	-0.032	15.255	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	90	GLY	0	-0.019	-0.005	14.300	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	91	CYS	0	-0.018	-0.016	13.756	0.015	0.015	0.000	0.000	0.000	0.000
76	A	92	VAL	0	-0.027	-0.003	13.758	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	93	ARG	1	0.867	0.946	9.973	0.078	0.078	0.000	0.000	0.000	0.000
78	A	94	CYS	0	-0.177	-0.093	11.133	-0.118	-0.118	0.000	0.000	0.000	0.000
79	A	95	ILE	0	0.105	0.054	13.918	0.046	0.046	0.000	0.000	0.000	0.000
80	A	96	ARG	1	0.882	0.937	17.446	0.160	0.160	0.000	0.000	0.000	0.000
81	A	97	ILE	0	0.000	0.015	20.344	0.015	0.015	0.000	0.000	0.000	0.000
82	A	98	LEU	0	-0.016	-0.004	23.891	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	99	SER	0	0.023	0.010	26.561	0.007	0.007	0.000	0.000	0.000	0.000
84	A	100	PRO	0	0.007	-0.006	30.067	0.002	0.002	0.000	0.000	0.000	0.000
85	A	101	THR	0	0.021	0.003	32.604	0.004	0.004	0.000	0.000	0.000	0.000
86	A	102	GLU	-1	-0.834	-0.919	25.888	-0.116	-0.116	0.000	0.000	0.000	0.000
87	A	103	VAL	0	-0.007	0.006	29.377	0.002	0.002	0.000	0.000	0.000	0.000
88	A	104	GLN	0	-0.037	-0.014	30.637	0.004	0.004	0.000	0.000	0.000	0.000
89	A	105	GLN	0	0.028	0.000	30.239	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	106	MET	0	0.021	0.021	26.028	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	107	SER	0	-0.047	-0.021	29.569	0.005	0.005	0.000	0.000	0.000	0.000
92	A	108	GLU	-1	-0.899	-0.962	32.837	-0.043	-0.043	0.000	0.000	0.000	0.000
93	A	109	GLU	-1	-0.926	-0.984	28.819	-0.062	-0.062	0.000	0.000	0.000	0.000
94	A	110	GLY	0	0.006	0.017	30.959	0.003	0.003	0.000	0.000	0.000	0.000
95	A	111	MET	0	-0.039	-0.029	31.739	0.005	0.005	0.000	0.000	0.000	0.000
96	A	112	LYS	1	0.899	0.969	29.051	0.051	0.051	0.000	0.000	0.000	0.000
97	A	113	LEU	0	-0.065	-0.034	27.863	0.002	0.002	0.000	0.000	0.000	0.000
98	A	114	LEU	0	-0.037	-0.019	32.215	0.004	0.004	0.000	0.000	0.000	0.000
99	A	115	ASN	0	-0.062	-0.023	35.317	0.004	0.004	0.000	0.000	0.000	0.000
100	A	116	NME	0	-0.003	0.018	35.960	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ACE )