FMO DATABASE

FMODB ID: ZY31N

Calculation Name: 4CHK-A-Xray372

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: 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	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	98
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-712060.70396
FMO2-HF: Nuclear repulsion	672186.462578
FMO2-HF: Total energy	-39874.241381
FMO2-MP2: Total energy	-39987.363701

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:18:ARG)

Summations of interaction energy for fragment #1(A:18:ARG)

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.
-145.646	-141.969	24.151	-13.318	-14.508	-0.131

Interaction energy analysis for fragmet #1(A:18:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.851 / q_NPA : 0.896

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	20	TYR	0	-0.017	0.011	3.026	-0.692	3.553	0.148	-2.029	-2.364	0.000
4	A	21	THR	0	0.085	0.065	1.789	-44.550	-44.949	12.668	-6.601	-5.668	-0.091
5	A	22	LYS	1	0.925	0.957	2.580	43.285	45.000	1.424	-0.710	-2.429	0.002
6	A	23	VAL	0	0.057	0.034	4.035	5.986	6.156	0.011	-0.062	-0.119	0.000
7	A	24	GLN	0	-0.017	-0.014	7.272	0.481	0.481	0.000	0.000	0.000	0.000
8	A	25	LYS	1	0.991	0.991	9.867	18.650	18.650	0.000	0.000	0.000	0.000
9	A	26	THR	0	0.002	-0.026	13.543	-0.873	-0.873	0.000	0.000	0.000	0.000
10	A	27	GLY	0	0.008	0.012	15.941	0.713	0.713	0.000	0.000	0.000	0.000
11	A	28	SER	0	-0.039	-0.021	14.078	1.058	1.058	0.000	0.000	0.000	0.000
12	A	29	VAL	0	0.006	0.016	9.682	-0.804	-0.804	0.000	0.000	0.000	0.000
13	A	30	GLY	0	0.016	0.020	7.771	0.234	0.234	0.000	0.000	0.000	0.000
14	A	31	ARG	1	0.927	0.954	6.349	25.667	25.667	0.000	0.000	0.000	0.000
15	A	32	SER	0	-0.065	-0.050	1.817	-30.874	-33.512	9.898	-3.572	-3.687	-0.040
16	A	33	ILE	0	0.028	0.030	3.641	5.108	5.692	0.002	-0.344	-0.241	-0.002
17	A	34	ASP	-1	-0.799	-0.878	5.365	-36.198	-36.198	0.000	0.000	0.000	0.000
18	A	35	VAL	0	0.019	0.009	7.388	2.629	2.629	0.000	0.000	0.000	0.000
19	A	36	THR	0	-0.014	-0.021	9.636	2.859	2.859	0.000	0.000	0.000	0.000
20	A	37	SER	0	-0.064	-0.031	11.023	2.228	2.228	0.000	0.000	0.000	0.000
21	A	38	PHE	0	-0.006	-0.005	10.171	1.373	1.373	0.000	0.000	0.000	0.000
22	A	39	LYS	1	0.896	0.921	14.801	17.326	17.326	0.000	0.000	0.000	0.000
23	A	40	ASP	-1	-0.777	-0.868	17.367	-14.723	-14.723	0.000	0.000	0.000	0.000
24	A	41	TYR	0	0.014	-0.033	16.120	-1.307	-1.307	0.000	0.000	0.000	0.000
25	A	42	GLU	-1	-0.965	-0.970	18.264	-13.041	-13.041	0.000	0.000	0.000	0.000
26	A	43	GLU	-1	-0.928	-0.949	16.581	-16.978	-16.978	0.000	0.000	0.000	0.000
27	A	44	LEU	0	-0.045	-0.014	11.238	-0.839	-0.839	0.000	0.000	0.000	0.000
28	A	45	LYS	1	0.865	0.927	14.748	14.851	14.851	0.000	0.000	0.000	0.000
29	A	46	SER	0	0.027	0.008	17.051	0.114	0.114	0.000	0.000	0.000	0.000
30	A	47	ALA	0	-0.004	0.001	13.769	0.027	0.027	0.000	0.000	0.000	0.000
31	A	48	ILE	0	-0.027	-0.032	11.237	-0.968	-0.968	0.000	0.000	0.000	0.000
32	A	49	GLU	-1	-0.748	-0.858	13.723	-14.592	-14.592	0.000	0.000	0.000	0.000
33	A	50	CYS	0	0.017	0.011	16.698	0.327	0.327	0.000	0.000	0.000	0.000
34	A	51	MET	0	-0.127	-0.050	9.403	-1.132	-1.132	0.000	0.000	0.000	0.000
35	A	52	PHE	0	-0.077	-0.053	9.746	-1.174	-1.174	0.000	0.000	0.000	0.000
36	A	53	GLY	0	-0.015	0.027	15.415	0.543	0.543	0.000	0.000	0.000	0.000
37	A	54	LEU	0	-0.043	-0.034	16.475	0.339	0.339	0.000	0.000	0.000	0.000
38	A	55	GLU	-1	-0.840	-0.933	20.088	-14.556	-14.556	0.000	0.000	0.000	0.000
39	A	56	GLY	0	-0.026	-0.007	22.261	0.635	0.635	0.000	0.000	0.000	0.000
40	A	57	LEU	0	-0.060	-0.038	21.286	0.265	0.265	0.000	0.000	0.000	0.000
41	A	58	LEU	0	-0.013	-0.010	16.319	-0.147	-0.147	0.000	0.000	0.000	0.000
42	A	59	THR	0	-0.010	-0.026	20.488	0.121	0.121	0.000	0.000	0.000	0.000
43	A	60	HIS	0	-0.010	0.025	22.834	0.727	0.727	0.000	0.000	0.000	0.000
44	A	61	PRO	0	0.002	-0.002	24.594	0.116	0.116	0.000	0.000	0.000	0.000
45	A	62	GLN	0	-0.006	-0.013	26.145	-0.085	-0.085	0.000	0.000	0.000	0.000
46	A	63	SER	0	-0.045	-0.024	28.679	0.281	0.281	0.000	0.000	0.000	0.000
47	A	64	SER	0	-0.019	-0.009	23.549	0.180	0.180	0.000	0.000	0.000	0.000
48	A	65	GLY	0	0.024	-0.003	26.160	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	66	TRP	0	-0.021	-0.009	18.726	-0.431	-0.431	0.000	0.000	0.000	0.000
50	A	67	LYS	1	0.851	0.929	20.202	13.308	13.308	0.000	0.000	0.000	0.000
51	A	68	LEU	0	0.017	0.009	13.260	-0.657	-0.657	0.000	0.000	0.000	0.000
52	A	69	VAL	0	0.028	0.019	14.850	0.575	0.575	0.000	0.000	0.000	0.000
53	A	70	TYR	0	-0.082	-0.089	11.507	-2.814	-2.814	0.000	0.000	0.000	0.000
54	A	71	VAL	0	-0.009	0.012	10.905	1.068	1.068	0.000	0.000	0.000	0.000
55	A	72	ASP	-1	-0.724	-0.875	11.325	-21.973	-21.973	0.000	0.000	0.000	0.000
56	A	73	TYR	0	-0.137	-0.103	11.424	-1.888	-1.888	0.000	0.000	0.000	0.000
57	A	74	GLU	-1	-0.882	-0.909	12.433	-15.347	-15.347	0.000	0.000	0.000	0.000
58	A	75	SER	0	-0.130	-0.075	13.781	-0.086	-0.086	0.000	0.000	0.000	0.000
59	A	76	ASP	-1	-0.864	-0.921	14.781	-15.356	-15.356	0.000	0.000	0.000	0.000
60	A	77	VAL	0	-0.097	-0.064	15.854	-1.581	-1.581	0.000	0.000	0.000	0.000
61	A	78	LEU	0	0.053	0.039	16.292	1.107	1.107	0.000	0.000	0.000	0.000
62	A	79	LEU	0	-0.028	-0.019	16.662	-1.060	-1.060	0.000	0.000	0.000	0.000
63	A	80	VAL	0	-0.023	-0.022	13.787	-0.197	-0.197	0.000	0.000	0.000	0.000
64	A	81	GLY	0	-0.031	-0.042	16.857	0.498	0.498	0.000	0.000	0.000	0.000
65	A	82	ASP	-1	-0.889	-0.923	19.875	-13.643	-13.643	0.000	0.000	0.000	0.000
66	A	83	ASP	-1	-0.838	-0.875	18.171	-16.236	-16.236	0.000	0.000	0.000	0.000
67	A	84	PRO	0	0.026	0.016	20.413	-0.183	-0.183	0.000	0.000	0.000	0.000
68	A	85	TRP	0	0.013	0.014	13.748	-1.153	-1.153	0.000	0.000	0.000	0.000
69	A	86	GLU	-1	-0.890	-0.965	16.470	-16.598	-16.598	0.000	0.000	0.000	0.000
70	A	87	GLU	-1	-0.925	-0.960	16.486	-15.296	-15.296	0.000	0.000	0.000	0.000
71	A	88	PHE	0	0.019	0.010	11.984	-1.750	-1.750	0.000	0.000	0.000	0.000
72	A	89	VAL	0	-0.020	-0.019	12.071	-2.127	-2.127	0.000	0.000	0.000	0.000
73	A	90	GLY	0	-0.021	0.004	11.392	-2.042	-2.042	0.000	0.000	0.000	0.000
74	A	91	CYS	0	-0.012	-0.003	11.992	-1.089	-1.089	0.000	0.000	0.000	0.000
75	A	92	VAL	0	-0.018	0.005	8.670	-1.228	-1.228	0.000	0.000	0.000	0.000
76	A	93	ARG	1	0.821	0.911	7.259	25.225	25.225	0.000	0.000	0.000	0.000
77	A	94	CYS	0	-0.193	-0.091	6.144	-6.986	-6.986	0.000	0.000	0.000	0.000
78	A	95	ILE	0	0.110	0.053	7.565	3.344	3.344	0.000	0.000	0.000	0.000
79	A	96	ARG	1	0.808	0.893	9.466	20.491	20.491	0.000	0.000	0.000	0.000
80	A	97	ILE	0	0.019	0.025	12.232	1.305	1.305	0.000	0.000	0.000	0.000
81	A	98	LEU	0	-0.031	-0.012	15.024	-0.260	-0.260	0.000	0.000	0.000	0.000
82	A	99	SER	0	0.010	-0.034	18.241	0.835	0.835	0.000	0.000	0.000	0.000
83	A	100	PRO	0	0.028	-0.003	21.172	0.021	0.021	0.000	0.000	0.000	0.000
84	A	101	THR	0	-0.008	0.013	23.686	0.381	0.381	0.000	0.000	0.000	0.000
85	A	102	GLU	-1	-0.743	-0.819	17.484	-17.096	-17.096	0.000	0.000	0.000	0.000
86	A	103	VAL	0	-0.011	0.004	21.848	-0.049	-0.049	0.000	0.000	0.000	0.000
87	A	104	GLN	0	-0.066	-0.033	23.384	0.494	0.494	0.000	0.000	0.000	0.000
88	A	105	GLN	0	0.061	0.021	23.560	-0.274	-0.274	0.000	0.000	0.000	0.000
89	A	106	MET	0	-0.005	0.001	20.110	-0.097	-0.097	0.000	0.000	0.000	0.000
90	A	107	SER	0	-0.006	0.004	23.700	0.181	0.181	0.000	0.000	0.000	0.000
91	A	108	GLU	-1	-0.921	-0.980	27.219	-10.751	-10.751	0.000	0.000	0.000	0.000
92	A	109	GLU	-1	-0.835	-0.901	23.051	-12.556	-12.556	0.000	0.000	0.000	0.000
93	A	110	GLY	0	0.015	0.011	26.442	0.043	0.043	0.000	0.000	0.000	0.000
94	A	111	MET	0	-0.052	-0.037	27.335	0.448	0.448	0.000	0.000	0.000	0.000
95	A	112	LYS	1	0.811	0.893	25.451	12.462	12.462	0.000	0.000	0.000	0.000
96	A	113	LEU	0	-0.054	-0.028	23.629	0.158	0.158	0.000	0.000	0.000	0.000
97	A	114	LEU	0	-0.037	-0.006	28.254	0.191	0.191	0.000	0.000	0.000	0.000
98	A	115	ASN	0	-0.074	-0.019	31.573	0.490	0.490	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:ARG)