FMO DATABASE

FMODB ID: 7GK6K

Calculation Name: 3CW2-K-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CW2

Chain ID: K

ChEMBL ID:

UniProt ID: Q97Z79

Base Structure: X-ray

Registration Date: 2023-03-14

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	128
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-986974.063221
FMO2-HF: Nuclear repulsion	933894.611894
FMO2-HF: Total energy	-53079.451327
FMO2-MP2: Total energy	-53229.12953

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(K:2:SER)

Summations of interaction energy for fragment #1(K:2:SER)

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.
-2.044	0.0020000000000001	-0.027	-1.033	-0.987	-0.001

Interaction energy analysis for fragmet #1(K:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / q_NPA : -0.045

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

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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	K	4	GLU	-1	-0.896	-0.936	3.816	1.825	3.871	-0.027	-1.033	-0.987	-0.001
4	K	5	LYS	1	0.929	0.962	7.139	0.586	0.586	0.000	0.000	0.000	0.000
5	K	6	GLU	-1	-0.875	-0.942	6.139	-3.215	-3.215	0.000	0.000	0.000	0.000
6	K	7	TYR	0	-0.001	0.008	6.161	-0.208	-0.208	0.000	0.000	0.000	0.000
7	K	8	VAL	0	0.003	-0.010	7.255	0.255	0.255	0.000	0.000	0.000	0.000
8	K	9	GLU	-1	-0.829	-0.916	7.016	-2.616	-2.616	0.000	0.000	0.000	0.000
9	K	10	MET	0	-0.034	-0.009	4.912	0.086	0.086	0.000	0.000	0.000	0.000
10	K	11	LEU	0	-0.065	-0.031	8.690	0.277	0.277	0.000	0.000	0.000	0.000
11	K	12	ASP	-1	-0.831	-0.927	11.496	-0.565	-0.565	0.000	0.000	0.000	0.000
12	K	13	ARG	1	0.953	0.995	9.578	0.745	0.745	0.000	0.000	0.000	0.000
13	K	14	LEU	0	-0.055	-0.025	13.020	0.104	0.104	0.000	0.000	0.000	0.000
14	K	15	TYR	0	-0.007	-0.026	14.661	0.092	0.092	0.000	0.000	0.000	0.000
15	K	16	SER	0	-0.015	-0.032	15.494	0.037	0.037	0.000	0.000	0.000	0.000
16	K	17	LYS	1	0.811	0.895	16.305	0.288	0.288	0.000	0.000	0.000	0.000
17	K	18	LEU	0	-0.015	0.000	18.239	0.038	0.038	0.000	0.000	0.000	0.000
18	K	19	PRO	0	-0.004	0.003	20.325	0.029	0.029	0.000	0.000	0.000	0.000
19	K	20	GLU	-1	-0.835	-0.892	20.884	-0.200	-0.200	0.000	0.000	0.000	0.000
20	K	21	LYS	1	0.826	0.911	18.031	0.229	0.229	0.000	0.000	0.000	0.000
21	K	22	GLY	0	0.039	0.033	24.108	0.003	0.003	0.000	0.000	0.000	0.000
22	K	23	ARG	1	0.941	0.971	26.173	0.115	0.115	0.000	0.000	0.000	0.000
23	K	24	LYS	1	0.908	0.950	27.171	0.111	0.111	0.000	0.000	0.000	0.000
24	K	25	GLU	-1	-0.772	-0.904	26.908	-0.083	-0.083	0.000	0.000	0.000	0.000
25	K	26	GLY	0	0.013	0.014	30.828	-0.003	-0.003	0.000	0.000	0.000	0.000
26	K	27	THR	0	-0.028	-0.005	34.094	0.003	0.003	0.000	0.000	0.000	0.000
27	K	28	GLN	0	0.005	-0.025	34.170	-0.008	-0.008	0.000	0.000	0.000	0.000
28	K	29	SER	0	-0.034	-0.020	38.427	0.002	0.002	0.000	0.000	0.000	0.000
29	K	30	LEU	0	0.009	0.029	41.367	0.002	0.002	0.000	0.000	0.000	0.000
30	K	31	PRO	0	0.027	0.015	42.487	0.001	0.001	0.000	0.000	0.000	0.000
31	K	32	ASN	0	0.003	-0.005	44.410	0.002	0.002	0.000	0.000	0.000	0.000
32	K	33	MET	0	0.013	0.012	46.999	0.000	0.000	0.000	0.000	0.000	0.000
33	K	34	ILE	0	-0.039	-0.013	50.585	0.001	0.001	0.000	0.000	0.000	0.000
34	K	35	ILE	0	-0.017	-0.020	53.235	-0.001	-0.001	0.000	0.000	0.000	0.000
35	K	36	LEU	0	0.003	0.005	56.350	0.001	0.001	0.000	0.000	0.000	0.000
36	K	37	ASN	0	-0.030	-0.017	59.072	0.000	0.000	0.000	0.000	0.000	0.000
37	K	38	ILE	0	0.051	0.018	61.655	0.000	0.000	0.000	0.000	0.000	0.000
38	K	39	GLY	0	0.004	0.022	64.326	0.000	0.000	0.000	0.000	0.000	0.000
39	K	40	ASN	0	0.000	0.002	67.075	0.001	0.001	0.000	0.000	0.000	0.000
40	K	41	THR	0	-0.036	-0.038	61.809	0.001	0.001	0.000	0.000	0.000	0.000
41	K	42	THR	0	-0.031	-0.021	58.876	-0.001	-0.001	0.000	0.000	0.000	0.000
42	K	43	ILE	0	-0.006	0.019	59.744	0.000	0.000	0.000	0.000	0.000	0.000
43	K	44	ILE	0	-0.009	0.011	53.565	-0.001	-0.001	0.000	0.000	0.000	0.000
44	K	45	ARG	1	0.954	0.958	57.456	0.026	0.026	0.000	0.000	0.000	0.000
45	K	46	ASN	0	-0.042	-0.034	52.238	0.001	0.001	0.000	0.000	0.000	0.000
46	K	47	PHE	0	0.034	-0.001	51.593	-0.001	-0.001	0.000	0.000	0.000	0.000
47	K	48	ALA	0	0.003	0.001	52.551	0.000	0.000	0.000	0.000	0.000	0.000
48	K	49	GLU	-1	-0.819	-0.896	50.757	-0.032	-0.032	0.000	0.000	0.000	0.000
49	K	50	TYR	0	-0.045	-0.043	44.191	-0.003	-0.003	0.000	0.000	0.000	0.000
50	K	51	CYS	0	-0.020	-0.007	47.073	-0.001	-0.001	0.000	0.000	0.000	0.000
51	K	52	ASP	-1	-0.820	-0.908	47.516	-0.026	-0.026	0.000	0.000	0.000	0.000
52	K	53	ARG	1	0.844	0.934	42.910	0.044	0.044	0.000	0.000	0.000	0.000
53	K	54	ILE	0	-0.045	-0.010	42.412	-0.002	-0.002	0.000	0.000	0.000	0.000
54	K	55	ARG	1	0.905	0.938	41.393	0.026	0.026	0.000	0.000	0.000	0.000
55	K	56	ARG	1	0.923	0.966	44.273	0.017	0.017	0.000	0.000	0.000	0.000
56	K	57	GLU	-1	-0.776	-0.873	47.820	-0.018	-0.018	0.000	0.000	0.000	0.000
57	K	58	ASP	-1	-0.771	-0.907	46.253	-0.023	-0.023	0.000	0.000	0.000	0.000
58	K	59	LYS	1	0.907	0.951	49.476	0.016	0.016	0.000	0.000	0.000	0.000
59	K	60	ILE	0	-0.072	-0.050	50.010	0.001	0.001	0.000	0.000	0.000	0.000
60	K	61	CYS	0	-0.062	-0.037	45.694	0.000	0.000	0.000	0.000	0.000	0.000
61	K	62	MET	0	0.021	0.038	48.449	-0.001	-0.001	0.000	0.000	0.000	0.000
62	K	63	LYS	1	0.841	0.928	49.947	0.015	0.015	0.000	0.000	0.000	0.000
63	K	64	TYR	0	-0.071	-0.022	49.708	0.001	0.001	0.000	0.000	0.000	0.000
64	K	65	LEU	0	0.000	0.001	45.883	0.001	0.001	0.000	0.000	0.000	0.000
65	K	66	LEU	0	-0.017	-0.001	49.553	0.000	0.000	0.000	0.000	0.000	0.000
66	K	67	LYS	1	0.959	0.976	52.243	0.009	0.009	0.000	0.000	0.000	0.000
67	K	68	GLU	-1	-0.860	-0.905	54.099	-0.014	-0.014	0.000	0.000	0.000	0.000
68	K	69	LEU	0	-0.022	-0.023	57.077	0.001	0.001	0.000	0.000	0.000	0.000
69	K	70	ALA	0	-0.017	-0.008	60.251	0.001	0.001	0.000	0.000	0.000	0.000
70	K	71	ALA	0	-0.017	-0.001	59.110	0.000	0.000	0.000	0.000	0.000	0.000
71	K	72	PRO	0	0.008	0.002	60.850	0.000	0.000	0.000	0.000	0.000	0.000
72	K	73	GLY	0	-0.013	0.006	62.015	-0.001	-0.001	0.000	0.000	0.000	0.000
73	K	74	ASN	0	-0.043	-0.058	57.987	0.000	0.000	0.000	0.000	0.000	0.000
74	K	75	VAL	0	-0.007	-0.007	55.069	0.000	0.000	0.000	0.000	0.000	0.000
75	K	76	ASP	-1	-0.859	-0.914	58.265	-0.014	-0.014	0.000	0.000	0.000	0.000
76	K	77	ASP	-1	-0.902	-0.941	60.938	-0.017	-0.017	0.000	0.000	0.000	0.000
77	K	78	LYS	1	0.893	0.947	58.461	0.019	0.019	0.000	0.000	0.000	0.000
78	K	79	GLY	0	-0.010	-0.008	56.883	0.001	0.001	0.000	0.000	0.000	0.000
79	K	80	GLU	-1	-0.778	-0.896	55.033	-0.017	-0.017	0.000	0.000	0.000	0.000
80	K	81	LEU	0	-0.021	-0.010	56.731	0.000	0.000	0.000	0.000	0.000	0.000
81	K	82	VAL	0	0.011	0.020	60.696	0.000	0.000	0.000	0.000	0.000	0.000
82	K	83	ILE	0	0.021	-0.012	64.086	0.000	0.000	0.000	0.000	0.000	0.000
83	K	84	GLN	0	0.055	0.036	64.771	0.000	0.000	0.000	0.000	0.000	0.000
84	K	85	GLY	0	0.023	0.007	60.768	0.000	0.000	0.000	0.000	0.000	0.000
85	K	86	LYS	1	0.874	0.922	59.540	0.010	0.010	0.000	0.000	0.000	0.000
86	K	87	PHE	0	0.021	0.010	53.643	0.000	0.000	0.000	0.000	0.000	0.000
87	K	88	SER	0	0.005	0.026	58.960	-0.001	-0.001	0.000	0.000	0.000	0.000
88	K	89	SER	0	-0.008	-0.009	57.435	0.000	0.000	0.000	0.000	0.000	0.000
89	K	90	GLN	0	0.080	0.028	58.096	-0.001	-0.001	0.000	0.000	0.000	0.000
90	K	91	VAL	0	0.009	-0.001	52.223	-0.001	-0.001	0.000	0.000	0.000	0.000
91	K	92	ILE	0	0.020	0.013	50.744	0.000	0.000	0.000	0.000	0.000	0.000
92	K	93	ASN	0	-0.018	-0.014	46.070	-0.002	-0.002	0.000	0.000	0.000	0.000
93	K	94	THR	0	0.046	0.015	49.597	0.001	0.001	0.000	0.000	0.000	0.000
94	K	95	LEU	0	-0.047	-0.019	46.981	0.001	0.001	0.000	0.000	0.000	0.000
95	K	96	MET	0	0.003	0.009	42.679	-0.002	-0.002	0.000	0.000	0.000	0.000
96	K	97	GLU	-1	-0.933	-0.979	42.867	-0.024	-0.024	0.000	0.000	0.000	0.000
97	K	98	ARG	1	0.843	0.911	43.876	0.017	0.017	0.000	0.000	0.000	0.000
98	K	99	PHE	0	-0.025	-0.014	43.099	0.001	0.001	0.000	0.000	0.000	0.000
99	K	100	LEU	0	0.008	0.026	38.396	-0.003	-0.003	0.000	0.000	0.000	0.000
100	K	101	LYS	1	0.910	0.936	38.077	0.019	0.019	0.000	0.000	0.000	0.000
101	K	102	ALA	0	0.009	0.023	38.878	-0.001	-0.001	0.000	0.000	0.000	0.000
102	K	103	TYR	0	0.002	0.002	38.347	-0.001	-0.001	0.000	0.000	0.000	0.000
103	K	104	VAL	0	0.017	0.007	40.614	0.003	0.003	0.000	0.000	0.000	0.000
104	K	105	GLU	-1	-0.866	-0.942	36.440	-0.045	-0.045	0.000	0.000	0.000	0.000
105	K	106	CYS	0	0.005	0.003	34.248	-0.006	-0.006	0.000	0.000	0.000	0.000
106	K	107	SER	0	-0.045	-0.002	31.299	0.004	0.004	0.000	0.000	0.000	0.000
107	K	108	THR	0	-0.032	-0.052	28.812	0.003	0.003	0.000	0.000	0.000	0.000
108	K	109	CYS	0	-0.020	0.026	25.344	-0.006	-0.006	0.000	0.000	0.000	0.000
109	K	110	LYS	1	0.824	0.914	28.063	0.062	0.062	0.000	0.000	0.000	0.000
110	K	111	SER	0	-0.028	-0.043	27.001	0.003	0.003	0.000	0.000	0.000	0.000
111	K	112	LEU	0	-0.043	-0.008	26.732	-0.003	-0.003	0.000	0.000	0.000	0.000
112	K	113	ASP	-1	-0.794	-0.882	27.556	-0.039	-0.039	0.000	0.000	0.000	0.000
113	K	114	THR	0	0.006	-0.025	28.224	0.007	0.007	0.000	0.000	0.000	0.000
114	K	115	ILE	0	-0.061	-0.003	30.973	0.004	0.004	0.000	0.000	0.000	0.000
115	K	116	LEU	0	0.014	-0.016	34.083	0.000	0.000	0.000	0.000	0.000	0.000
116	K	117	LYS	1	0.895	0.953	31.830	0.004	0.004	0.000	0.000	0.000	0.000
117	K	118	LYS	1	0.915	0.967	33.897	0.013	0.013	0.000	0.000	0.000	0.000
118	K	119	GLU	-1	-0.881	-0.923	36.525	-0.010	-0.010	0.000	0.000	0.000	0.000
119	K	120	LYS	1	0.951	0.973	37.688	0.006	0.006	0.000	0.000	0.000	0.000
120	K	121	LYS	1	1.008	0.989	40.857	-0.004	-0.004	0.000	0.000	0.000	0.000
121	K	122	SER	0	-0.017	-0.009	40.535	0.001	0.001	0.000	0.000	0.000	0.000
122	K	123	TRP	0	0.034	0.005	32.608	0.000	0.000	0.000	0.000	0.000	0.000
123	K	124	TYR	0	-0.007	0.001	39.091	0.001	0.001	0.000	0.000	0.000	0.000
124	K	125	ILE	0	-0.027	-0.005	41.812	0.001	0.001	0.000	0.000	0.000	0.000
125	K	126	VAL	0	0.052	0.020	42.015	0.001	0.001	0.000	0.000	0.000	0.000
126	K	127	CYS	0	-0.037	-0.015	36.189	-0.002	-0.002	0.000	0.000	0.000	0.000
127	K	128	LEU	0	0.025	0.019	37.594	0.001	0.001	0.000	0.000	0.000	0.000
128	K	129	ALA	0	0.003	0.012	32.306	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(K:2:SER)