FMO DATABASE

FMODB ID: 2268R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-709498.547184
FMO2-HF: Nuclear repulsion	669625.345177
FMO2-HF: Total energy	-39873.202006
FMO2-MP2: Total energy	-39986.365009

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.
-89.466	-81.334	3.736	-4.875	-6.992	-0.033

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 : 0.906 / q_NPA : 0.929

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	-0.022	0.002	3.426	2.218	4.366	0.003	-0.859	-1.291	0.000
4	A	21	THR	0	0.027	0.026	3.000	-19.242	-16.163	0.093	-1.930	-1.243	-0.018
5	A	22	LYS	1	0.914	0.959	2.868	52.354	54.214	1.072	-0.644	-2.288	0.005
6	A	23	VAL	0	0.078	0.052	4.788	4.193	4.245	-0.001	-0.008	-0.043	0.000
7	A	24	GLN	0	-0.053	-0.042	7.800	-1.590	-1.590	0.000	0.000	0.000	0.000
8	A	25	LYS	1	1.030	1.018	10.197	18.467	18.467	0.000	0.000	0.000	0.000
9	A	26	THR	0	0.008	-0.007	13.711	-1.136	-1.136	0.000	0.000	0.000	0.000
10	A	27	GLY	0	0.005	0.005	15.541	0.930	0.930	0.000	0.000	0.000	0.000
11	A	28	SER	0	-0.038	-0.005	13.591	0.967	0.967	0.000	0.000	0.000	0.000
12	A	29	VAL	0	-0.004	0.007	9.863	-0.996	-0.996	0.000	0.000	0.000	0.000
13	A	30	GLY	0	0.015	0.012	7.807	0.552	0.552	0.000	0.000	0.000	0.000
14	A	31	ARG	1	0.945	0.962	6.606	25.370	25.370	0.000	0.000	0.000	0.000
15	A	32	SER	0	-0.032	-0.039	2.447	-20.218	-19.298	2.570	-1.417	-2.072	-0.020
16	A	33	ILE	0	0.001	0.009	4.681	3.908	3.981	-0.001	-0.017	-0.055	0.000
17	A	34	ASP	-1	-0.837	-0.910	6.447	-32.306	-32.306	0.000	0.000	0.000	0.000
18	A	35	VAL	0	0.019	-0.001	8.628	2.485	2.485	0.000	0.000	0.000	0.000
19	A	36	THR	0	0.030	0.023	10.731	2.579	2.579	0.000	0.000	0.000	0.000
20	A	37	SER	0	-0.063	-0.021	12.211	1.914	1.914	0.000	0.000	0.000	0.000
21	A	38	PHE	0	0.036	0.016	10.994	1.090	1.090	0.000	0.000	0.000	0.000
22	A	39	LYS	1	0.887	0.914	15.834	16.449	16.449	0.000	0.000	0.000	0.000
23	A	40	ASP	-1	-0.802	-0.877	18.534	-13.883	-13.883	0.000	0.000	0.000	0.000
24	A	41	TYR	0	0.012	-0.037	17.065	-1.143	-1.143	0.000	0.000	0.000	0.000
25	A	42	GLU	-1	-0.946	-0.961	19.009	-12.541	-12.541	0.000	0.000	0.000	0.000
26	A	43	GLU	-1	-0.961	-0.968	17.741	-15.558	-15.558	0.000	0.000	0.000	0.000
27	A	44	LEU	0	-0.043	-0.025	12.080	-0.775	-0.775	0.000	0.000	0.000	0.000
28	A	45	LYS	1	0.895	0.942	15.580	14.044	14.044	0.000	0.000	0.000	0.000
29	A	46	SER	0	0.062	0.036	17.638	0.011	0.011	0.000	0.000	0.000	0.000
30	A	47	ALA	0	0.014	0.015	14.811	-0.034	-0.034	0.000	0.000	0.000	0.000
31	A	48	ILE	0	-0.019	-0.033	12.124	-0.713	-0.713	0.000	0.000	0.000	0.000
32	A	49	GLU	-1	-0.769	-0.890	14.688	-14.191	-14.191	0.000	0.000	0.000	0.000
33	A	50	CYS	0	-0.027	-0.005	18.015	0.505	0.505	0.000	0.000	0.000	0.000
34	A	51	MET	0	-0.142	-0.053	10.432	-0.782	-0.782	0.000	0.000	0.000	0.000
35	A	52	PHE	0	-0.107	-0.070	10.233	-0.661	-0.661	0.000	0.000	0.000	0.000
36	A	53	GLY	0	0.013	0.036	16.155	0.479	0.479	0.000	0.000	0.000	0.000
37	A	54	LEU	0	-0.092	-0.054	17.417	0.355	0.355	0.000	0.000	0.000	0.000
38	A	55	GLU	-1	-0.851	-0.942	20.971	-13.747	-13.747	0.000	0.000	0.000	0.000
39	A	56	GLY	0	-0.023	0.002	23.292	0.524	0.524	0.000	0.000	0.000	0.000
40	A	57	LEU	0	-0.037	-0.024	22.392	0.331	0.331	0.000	0.000	0.000	0.000
41	A	58	LEU	0	-0.024	-0.029	17.128	-0.082	-0.082	0.000	0.000	0.000	0.000
42	A	59	THR	0	-0.053	-0.026	21.240	0.001	0.001	0.000	0.000	0.000	0.000
43	A	60	HIS	0	0.042	0.028	23.726	0.612	0.612	0.000	0.000	0.000	0.000
44	A	61	PRO	0	-0.003	0.000	25.714	0.087	0.087	0.000	0.000	0.000	0.000
45	A	62	GLN	0	-0.007	-0.007	27.277	-0.056	-0.056	0.000	0.000	0.000	0.000
46	A	63	SER	0	-0.052	-0.022	29.705	0.227	0.227	0.000	0.000	0.000	0.000
47	A	64	SER	0	0.007	0.008	24.533	0.121	0.121	0.000	0.000	0.000	0.000
48	A	65	GLY	0	0.001	-0.010	26.620	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	66	TRP	0	-0.041	-0.023	19.346	-0.488	-0.488	0.000	0.000	0.000	0.000
50	A	67	LYS	1	0.936	0.971	20.530	12.887	12.887	0.000	0.000	0.000	0.000
51	A	68	LEU	0	0.024	0.027	13.752	-0.694	-0.694	0.000	0.000	0.000	0.000
52	A	69	VAL	0	-0.001	-0.009	15.343	0.517	0.517	0.000	0.000	0.000	0.000
53	A	70	TYR	0	-0.026	-0.033	12.349	-2.332	-2.332	0.000	0.000	0.000	0.000
54	A	71	VAL	0	0.001	0.023	11.312	1.040	1.040	0.000	0.000	0.000	0.000
55	A	72	ASP	-1	-0.760	-0.898	11.725	-21.195	-21.195	0.000	0.000	0.000	0.000
56	A	73	TYR	0	-0.131	-0.084	11.386	-1.321	-1.321	0.000	0.000	0.000	0.000
57	A	74	GLU	-1	-0.885	-0.926	12.390	-15.501	-15.501	0.000	0.000	0.000	0.000
58	A	75	SER	0	-0.138	-0.082	13.209	0.141	0.141	0.000	0.000	0.000	0.000
59	A	76	ASP	-1	-0.867	-0.911	14.619	-15.241	-15.241	0.000	0.000	0.000	0.000
60	A	77	VAL	0	-0.091	-0.058	16.123	-1.105	-1.105	0.000	0.000	0.000	0.000
61	A	78	LEU	0	0.056	0.035	17.106	1.202	1.202	0.000	0.000	0.000	0.000
62	A	79	LEU	0	-0.027	-0.027	17.495	-0.947	-0.947	0.000	0.000	0.000	0.000
63	A	80	VAL	0	-0.021	-0.023	14.785	-0.050	-0.050	0.000	0.000	0.000	0.000
64	A	81	GLY	0	-0.067	-0.057	17.997	0.560	0.560	0.000	0.000	0.000	0.000
65	A	82	ASP	-1	-0.914	-0.935	20.873	-12.975	-12.975	0.000	0.000	0.000	0.000
66	A	83	ASP	-1	-0.864	-0.917	19.457	-14.837	-14.837	0.000	0.000	0.000	0.000
67	A	84	PRO	0	0.009	0.012	21.510	-0.120	-0.120	0.000	0.000	0.000	0.000
68	A	85	TRP	0	0.007	-0.005	14.742	-1.017	-1.017	0.000	0.000	0.000	0.000
69	A	86	GLU	-1	-0.909	-0.979	17.248	-15.492	-15.492	0.000	0.000	0.000	0.000
70	A	87	GLU	-1	-0.919	-0.951	16.895	-14.597	-14.597	0.000	0.000	0.000	0.000
71	A	88	PHE	0	0.025	0.026	13.330	-1.714	-1.714	0.000	0.000	0.000	0.000
72	A	89	VAL	0	-0.056	-0.032	12.300	-1.882	-1.882	0.000	0.000	0.000	0.000
73	A	90	GLY	0	-0.017	-0.005	11.369	-1.948	-1.948	0.000	0.000	0.000	0.000
74	A	91	CYS	0	-0.017	-0.015	11.891	-0.934	-0.934	0.000	0.000	0.000	0.000
75	A	92	VAL	0	-0.029	-0.004	9.675	-1.345	-1.345	0.000	0.000	0.000	0.000
76	A	93	ARG	1	0.867	0.946	7.378	25.310	25.310	0.000	0.000	0.000	0.000
77	A	94	CYS	0	-0.177	-0.093	6.581	-6.264	-6.264	0.000	0.000	0.000	0.000
78	A	95	ILE	0	0.108	0.055	8.319	2.954	2.954	0.000	0.000	0.000	0.000
79	A	96	ARG	1	0.882	0.937	9.969	21.180	21.180	0.000	0.000	0.000	0.000
80	A	97	ILE	0	-0.001	0.015	12.805	1.131	1.131	0.000	0.000	0.000	0.000
81	A	98	LEU	0	-0.015	-0.003	15.760	-0.137	-0.137	0.000	0.000	0.000	0.000
82	A	99	SER	0	0.022	0.010	18.911	0.710	0.710	0.000	0.000	0.000	0.000
83	A	100	PRO	0	0.007	-0.007	21.854	0.023	0.023	0.000	0.000	0.000	0.000
84	A	101	THR	0	0.021	0.003	24.430	0.312	0.312	0.000	0.000	0.000	0.000
85	A	102	GLU	-1	-0.834	-0.919	18.106	-16.866	-16.866	0.000	0.000	0.000	0.000
86	A	103	VAL	0	-0.009	0.005	22.470	-0.071	-0.071	0.000	0.000	0.000	0.000
87	A	104	GLN	0	-0.036	-0.014	24.015	0.297	0.297	0.000	0.000	0.000	0.000
88	A	105	GLN	0	0.027	-0.001	22.990	-0.315	-0.315	0.000	0.000	0.000	0.000
89	A	106	MET	0	0.021	0.021	21.226	-0.158	-0.158	0.000	0.000	0.000	0.000
90	A	107	SER	0	-0.045	-0.020	24.080	0.197	0.197	0.000	0.000	0.000	0.000
91	A	108	GLU	-1	-0.899	-0.961	27.671	-10.381	-10.381	0.000	0.000	0.000	0.000
92	A	109	GLU	-1	-0.926	-0.985	23.397	-13.117	-13.117	0.000	0.000	0.000	0.000
93	A	110	GLY	0	0.006	0.016	26.455	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	111	MET	0	-0.040	-0.029	27.271	0.437	0.437	0.000	0.000	0.000	0.000
95	A	112	LYS	1	0.906	0.975	24.400	12.803	12.803	0.000	0.000	0.000	0.000
96	A	113	LEU	0	-0.083	-0.041	23.684	0.131	0.131	0.000	0.000	0.000	0.000
97	A	114	LEU	0	-0.026	-0.014	28.184	0.241	0.241	0.000	0.000	0.000	0.000
98	A	115	ASN	0	-0.061	-0.006	31.458	0.434	0.434	0.000	0.000	0.000	0.000

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