FMO DATABASE

FMODB ID: 6698Z

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	OptHSide
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	-709922.645071
FMO2-HF: Nuclear repulsion	670048.822979
FMO2-HF: Total energy	-39873.822092
FMO2-MP2: Total energy	-39986.993622

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.
-118.056	-108.4	9.834	-9.12	-10.369	-0.095

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 : 0.889 / q_NPA : 0.930

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	-0.019	0.006	3.198	0.410	3.882	0.085	-1.595	-1.961	0.003
4	A	21	THR	0	0.059	0.039	2.049	-33.372	-29.248	4.145	-4.607	-3.663	-0.069
5	A	22	LYS	1	0.915	0.961	2.808	47.701	49.248	0.906	-0.526	-1.926	0.004
6	A	23	VAL	0	0.077	0.047	4.615	4.496	4.570	0.000	-0.022	-0.052	0.000
7	A	24	GLN	0	-0.032	-0.024	7.915	0.683	0.683	0.000	0.000	0.000	0.000
8	A	25	LYS	1	1.006	0.999	10.192	18.315	18.315	0.000	0.000	0.000	0.000
9	A	26	THR	0	0.007	-0.028	13.902	-0.978	-0.978	0.000	0.000	0.000	0.000
10	A	27	GLY	0	0.004	0.006	16.124	0.906	0.906	0.000	0.000	0.000	0.000
11	A	28	SER	0	-0.025	0.002	14.212	1.006	1.006	0.000	0.000	0.000	0.000
12	A	29	VAL	0	-0.002	0.009	10.149	-0.886	-0.886	0.000	0.000	0.000	0.000
13	A	30	GLY	0	0.016	0.012	8.279	0.388	0.388	0.000	0.000	0.000	0.000
14	A	31	ARG	1	0.948	0.963	6.714	25.369	25.369	0.000	0.000	0.000	0.000
15	A	32	SER	0	-0.032	-0.029	1.985	-24.821	-24.637	4.699	-2.232	-2.651	-0.032
16	A	33	ILE	0	0.014	0.018	4.038	4.594	4.849	-0.001	-0.138	-0.116	-0.001
17	A	34	ASP	-1	-0.802	-0.882	5.711	-35.423	-35.423	0.000	0.000	0.000	0.000
18	A	35	VAL	0	0.018	0.002	7.685	2.842	2.842	0.000	0.000	0.000	0.000
19	A	36	THR	0	0.002	-0.003	9.922	2.796	2.796	0.000	0.000	0.000	0.000
20	A	37	SER	0	-0.059	-0.029	11.502	2.151	2.151	0.000	0.000	0.000	0.000
21	A	38	PHE	0	0.013	0.004	10.376	1.254	1.254	0.000	0.000	0.000	0.000
22	A	39	LYS	1	0.906	0.928	15.100	17.084	17.084	0.000	0.000	0.000	0.000
23	A	40	ASP	-1	-0.805	-0.883	17.728	-14.614	-14.614	0.000	0.000	0.000	0.000
24	A	41	TYR	0	0.020	-0.032	16.295	-1.240	-1.240	0.000	0.000	0.000	0.000
25	A	42	GLU	-1	-0.949	-0.963	18.339	-12.911	-12.911	0.000	0.000	0.000	0.000
26	A	43	GLU	-1	-0.960	-0.960	16.964	-16.403	-16.403	0.000	0.000	0.000	0.000
27	A	44	LEU	0	-0.040	-0.023	11.378	-0.807	-0.807	0.000	0.000	0.000	0.000
28	A	45	LYS	1	0.848	0.911	15.147	14.825	14.825	0.000	0.000	0.000	0.000
29	A	46	SER	0	0.044	0.019	17.169	0.091	0.091	0.000	0.000	0.000	0.000
30	A	47	ALA	0	0.013	0.015	14.349	0.007	0.007	0.000	0.000	0.000	0.000
31	A	48	ILE	0	-0.028	-0.035	11.581	-0.704	-0.704	0.000	0.000	0.000	0.000
32	A	49	GLU	-1	-0.746	-0.853	14.183	-14.336	-14.336	0.000	0.000	0.000	0.000
33	A	50	CYS	0	-0.038	-0.006	17.266	0.565	0.565	0.000	0.000	0.000	0.000
34	A	51	MET	0	-0.128	-0.049	9.852	-0.817	-0.817	0.000	0.000	0.000	0.000
35	A	52	PHE	0	-0.107	-0.069	10.166	-0.537	-0.537	0.000	0.000	0.000	0.000
36	A	53	GLY	0	0.014	0.036	15.948	0.531	0.531	0.000	0.000	0.000	0.000
37	A	54	LEU	0	-0.094	-0.057	17.279	0.397	0.397	0.000	0.000	0.000	0.000
38	A	55	GLU	-1	-0.846	-0.941	20.580	-14.037	-14.037	0.000	0.000	0.000	0.000
39	A	56	GLY	0	-0.019	-0.005	22.745	0.546	0.546	0.000	0.000	0.000	0.000
40	A	57	LEU	0	-0.047	-0.024	21.832	0.322	0.322	0.000	0.000	0.000	0.000
41	A	58	LEU	0	-0.024	-0.016	16.725	-0.051	-0.051	0.000	0.000	0.000	0.000
42	A	59	THR	0	-0.043	-0.043	20.884	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	60	HIS	0	0.037	0.030	23.307	0.773	0.773	0.000	0.000	0.000	0.000
44	A	61	PRO	0	-0.011	-0.001	25.309	0.096	0.096	0.000	0.000	0.000	0.000
45	A	62	GLN	0	0.003	-0.010	26.813	-0.067	-0.067	0.000	0.000	0.000	0.000
46	A	63	SER	0	-0.042	-0.020	29.358	0.234	0.234	0.000	0.000	0.000	0.000
47	A	64	SER	0	-0.003	0.003	24.144	0.126	0.126	0.000	0.000	0.000	0.000
48	A	65	GLY	0	0.029	0.000	26.350	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	66	TRP	0	-0.023	-0.015	19.210	-0.447	-0.447	0.000	0.000	0.000	0.000
50	A	67	LYS	1	0.845	0.921	20.285	13.189	13.189	0.000	0.000	0.000	0.000
51	A	68	LEU	0	0.027	0.030	13.463	-0.680	-0.680	0.000	0.000	0.000	0.000
52	A	69	VAL	0	0.010	-0.003	14.858	0.504	0.504	0.000	0.000	0.000	0.000
53	A	70	TYR	0	-0.063	-0.069	11.693	-2.627	-2.627	0.000	0.000	0.000	0.000
54	A	71	VAL	0	0.002	0.019	10.932	1.121	1.121	0.000	0.000	0.000	0.000
55	A	72	ASP	-1	-0.760	-0.897	11.225	-22.184	-22.184	0.000	0.000	0.000	0.000
56	A	73	TYR	0	-0.145	-0.109	11.420	-1.217	-1.217	0.000	0.000	0.000	0.000
57	A	74	GLU	-1	-0.870	-0.899	12.414	-15.517	-15.517	0.000	0.000	0.000	0.000
58	A	75	SER	0	-0.152	-0.085	13.726	0.290	0.290	0.000	0.000	0.000	0.000
59	A	76	ASP	-1	-0.857	-0.923	14.670	-14.946	-14.946	0.000	0.000	0.000	0.000
60	A	77	VAL	0	-0.097	-0.050	15.865	-1.253	-1.253	0.000	0.000	0.000	0.000
61	A	78	LEU	0	0.059	0.039	16.426	1.187	1.187	0.000	0.000	0.000	0.000
62	A	79	LEU	0	-0.033	-0.027	16.769	-1.027	-1.027	0.000	0.000	0.000	0.000
63	A	80	VAL	0	-0.009	-0.016	14.122	-0.081	-0.081	0.000	0.000	0.000	0.000
64	A	81	GLY	0	-0.028	-0.035	17.207	0.642	0.642	0.000	0.000	0.000	0.000
65	A	82	ASP	-1	-0.905	-0.927	20.002	-13.494	-13.494	0.000	0.000	0.000	0.000
66	A	83	ASP	-1	-0.837	-0.886	18.629	-15.789	-15.789	0.000	0.000	0.000	0.000
67	A	84	PRO	0	0.006	0.013	20.674	-0.170	-0.170	0.000	0.000	0.000	0.000
68	A	85	TRP	0	0.006	-0.001	13.924	-1.093	-1.093	0.000	0.000	0.000	0.000
69	A	86	GLU	-1	-0.909	-0.978	16.816	-16.179	-16.179	0.000	0.000	0.000	0.000
70	A	87	GLU	-1	-0.935	-0.951	16.784	-15.175	-15.175	0.000	0.000	0.000	0.000
71	A	88	PHE	0	0.042	0.024	12.380	-1.915	-1.915	0.000	0.000	0.000	0.000
72	A	89	VAL	0	-0.042	-0.024	12.179	-1.995	-1.995	0.000	0.000	0.000	0.000
73	A	90	GLY	0	-0.005	0.001	11.261	-2.212	-2.212	0.000	0.000	0.000	0.000
74	A	91	CYS	0	-0.004	0.001	11.753	-1.243	-1.243	0.000	0.000	0.000	0.000
75	A	92	VAL	0	-0.004	0.006	8.872	-1.258	-1.258	0.000	0.000	0.000	0.000
76	A	93	ARG	1	0.831	0.920	7.507	25.617	25.617	0.000	0.000	0.000	0.000
77	A	94	CYS	0	-0.191	-0.095	6.077	-7.058	-7.058	0.000	0.000	0.000	0.000
78	A	95	ILE	0	0.112	0.056	7.602	3.216	3.216	0.000	0.000	0.000	0.000
79	A	96	ARG	1	0.852	0.914	9.738	20.828	20.828	0.000	0.000	0.000	0.000
80	A	97	ILE	0	0.002	0.019	12.602	1.099	1.099	0.000	0.000	0.000	0.000
81	A	98	LEU	0	-0.030	-0.009	15.482	-0.079	-0.079	0.000	0.000	0.000	0.000
82	A	99	SER	0	0.009	-0.026	18.694	0.733	0.733	0.000	0.000	0.000	0.000
83	A	100	PRO	0	0.025	-0.002	21.703	0.045	0.045	0.000	0.000	0.000	0.000
84	A	101	THR	0	0.012	0.000	24.411	0.323	0.323	0.000	0.000	0.000	0.000
85	A	102	GLU	-1	-0.780	-0.840	18.260	-16.564	-16.564	0.000	0.000	0.000	0.000
86	A	103	VAL	0	-0.004	0.004	22.314	-0.080	-0.080	0.000	0.000	0.000	0.000
87	A	104	GLN	0	-0.041	-0.012	23.855	0.433	0.433	0.000	0.000	0.000	0.000
88	A	105	GLN	0	0.021	-0.004	23.453	-0.287	-0.287	0.000	0.000	0.000	0.000
89	A	106	MET	0	0.005	0.006	20.583	-0.101	-0.101	0.000	0.000	0.000	0.000
90	A	107	SER	0	-0.025	-0.009	23.955	0.184	0.184	0.000	0.000	0.000	0.000
91	A	108	GLU	-1	-0.917	-0.974	27.448	-10.491	-10.491	0.000	0.000	0.000	0.000
92	A	109	GLU	-1	-0.846	-0.917	23.061	-12.592	-12.592	0.000	0.000	0.000	0.000
93	A	110	GLY	0	0.016	0.011	26.460	0.005	0.005	0.000	0.000	0.000	0.000
94	A	111	MET	0	-0.051	-0.032	27.287	0.425	0.425	0.000	0.000	0.000	0.000
95	A	112	LYS	1	0.841	0.926	24.824	12.576	12.576	0.000	0.000	0.000	0.000
96	A	113	LEU	0	-0.073	-0.032	23.622	0.152	0.152	0.000	0.000	0.000	0.000
97	A	114	LEU	0	-0.029	-0.016	28.197	0.244	0.244	0.000	0.000	0.000	0.000
98	A	115	ASN	0	-0.066	-0.008	31.476	0.450	0.450	0.000	0.000	0.000	0.000

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