FMO DATABASE

FMODB ID: LL259

Calculation Name: 3CW2-K-Xray312

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: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	130
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-991255.781354
FMO2-HF: Nuclear repulsion	938007.030875
FMO2-HF: Total energy	-53248.750479
FMO2-MP2: Total energy	-53399.073477

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:1:ACE )

Summations of interaction energy for fragment #1(K:1: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.
-0.847	0.875	-0.003	-0.807	-0.91	-0.002

Interaction energy analysis for fragmet #1(K:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.018

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	3	SER	0	0.034	0.023	3.603	0.046	1.679	-0.003	-0.803	-0.827	-0.002
4	K	4	GLU	-1	-0.832	-0.904	4.948	0.034	0.123	0.000	-0.004	-0.083	0.000
5	K	5	LYS	1	0.925	0.951	7.636	0.166	0.166	0.000	0.000	0.000	0.000
6	K	6	GLU	-1	-0.955	-0.975	8.997	-0.455	-0.455	0.000	0.000	0.000	0.000
7	K	7	TYR	0	0.010	0.004	6.701	-0.021	-0.021	0.000	0.000	0.000	0.000
8	K	8	VAL	0	0.011	-0.005	8.338	0.113	0.113	0.000	0.000	0.000	0.000
9	K	9	GLU	-1	-0.865	-0.927	9.202	-0.103	-0.103	0.000	0.000	0.000	0.000
10	K	10	MET	0	-0.018	0.002	4.963	0.072	0.072	0.000	0.000	0.000	0.000
11	K	11	LEU	0	-0.063	-0.029	9.039	0.063	0.063	0.000	0.000	0.000	0.000
12	K	12	ASP	-1	-0.827	-0.930	11.519	0.084	0.084	0.000	0.000	0.000	0.000
13	K	13	ARG	1	0.938	0.965	9.588	-0.332	-0.332	0.000	0.000	0.000	0.000
14	K	14	LEU	0	-0.059	-0.027	12.605	-0.006	-0.006	0.000	0.000	0.000	0.000
15	K	15	TYR	0	-0.005	-0.031	14.175	-0.019	-0.019	0.000	0.000	0.000	0.000
16	K	16	SER	0	-0.003	0.006	15.374	-0.024	-0.024	0.000	0.000	0.000	0.000
17	K	17	LYS	1	0.964	0.983	15.784	-0.137	-0.137	0.000	0.000	0.000	0.000
18	K	18	LEU	0	-0.021	-0.017	17.753	0.003	0.003	0.000	0.000	0.000	0.000
19	K	19	PRO	0	-0.022	-0.007	19.758	-0.008	-0.008	0.000	0.000	0.000	0.000
20	K	20	GLU	-1	-0.936	-0.954	20.329	0.078	0.078	0.000	0.000	0.000	0.000
21	K	21	LYS	1	0.800	0.914	16.816	-0.226	-0.226	0.000	0.000	0.000	0.000
22	K	22	GLY	0	0.032	0.026	23.263	0.003	0.003	0.000	0.000	0.000	0.000
23	K	23	ARG	1	0.935	0.969	25.523	-0.061	-0.061	0.000	0.000	0.000	0.000
24	K	24	LYS	1	0.958	0.981	26.405	-0.083	-0.083	0.000	0.000	0.000	0.000
25	K	25	GLU	-1	-0.845	-0.949	25.740	0.121	0.121	0.000	0.000	0.000	0.000
26	K	26	GLY	0	0.029	0.026	29.584	0.002	0.002	0.000	0.000	0.000	0.000
27	K	27	THR	0	-0.037	-0.010	32.912	-0.004	-0.004	0.000	0.000	0.000	0.000
28	K	28	GLN	0	0.001	-0.026	33.026	0.004	0.004	0.000	0.000	0.000	0.000
29	K	29	SER	0	-0.036	-0.024	37.521	-0.001	-0.001	0.000	0.000	0.000	0.000
30	K	30	LEU	0	0.007	0.025	40.559	-0.001	-0.001	0.000	0.000	0.000	0.000
31	K	31	PRO	0	0.012	0.003	41.071	-0.001	-0.001	0.000	0.000	0.000	0.000
32	K	32	ASN	0	0.054	0.039	43.309	-0.001	-0.001	0.000	0.000	0.000	0.000
33	K	33	MET	0	-0.024	-0.003	46.551	-0.002	-0.002	0.000	0.000	0.000	0.000
34	K	34	ILE	0	-0.023	-0.007	49.449	-0.002	-0.002	0.000	0.000	0.000	0.000
35	K	35	ILE	0	-0.008	-0.010	52.012	0.000	0.000	0.000	0.000	0.000	0.000
36	K	36	LEU	0	-0.009	-0.003	55.200	0.000	0.000	0.000	0.000	0.000	0.000
37	K	37	ASN	0	-0.018	-0.011	57.905	-0.001	-0.001	0.000	0.000	0.000	0.000
38	K	38	ILE	0	0.034	0.008	60.336	0.001	0.001	0.000	0.000	0.000	0.000
39	K	39	GLY	0	0.002	0.018	63.009	-0.001	-0.001	0.000	0.000	0.000	0.000
40	K	40	ASN	0	0.008	0.003	65.716	0.000	0.000	0.000	0.000	0.000	0.000
41	K	41	THR	0	-0.029	-0.026	60.341	0.000	0.000	0.000	0.000	0.000	0.000
42	K	42	THR	0	-0.034	-0.018	57.595	0.000	0.000	0.000	0.000	0.000	0.000
43	K	43	ILE	0	0.015	0.028	58.320	0.000	0.000	0.000	0.000	0.000	0.000
44	K	44	ILE	0	0.007	0.016	52.096	-0.001	-0.001	0.000	0.000	0.000	0.000
45	K	45	ARG	1	0.943	0.939	56.157	-0.023	-0.023	0.000	0.000	0.000	0.000
46	K	46	ASN	0	0.051	0.016	50.388	-0.001	-0.001	0.000	0.000	0.000	0.000
47	K	47	PHE	0	0.042	0.003	50.265	0.001	0.001	0.000	0.000	0.000	0.000
48	K	48	ALA	0	0.008	0.004	51.216	0.001	0.001	0.000	0.000	0.000	0.000
49	K	49	GLU	-1	-0.886	-0.941	49.691	0.026	0.026	0.000	0.000	0.000	0.000
50	K	50	TYR	0	-0.063	-0.050	42.663	0.002	0.002	0.000	0.000	0.000	0.000
51	K	51	CYS	0	-0.004	-0.007	45.756	0.002	0.002	0.000	0.000	0.000	0.000
52	K	52	ASP	-1	-0.794	-0.893	46.196	0.031	0.031	0.000	0.000	0.000	0.000
53	K	53	ARG	1	0.815	0.925	41.610	-0.037	-0.037	0.000	0.000	0.000	0.000
54	K	54	ILE	0	-0.067	-0.019	40.866	0.003	0.003	0.000	0.000	0.000	0.000
55	K	55	ARG	1	0.923	0.943	40.220	-0.038	-0.038	0.000	0.000	0.000	0.000
56	K	56	ARG	1	0.925	0.966	42.884	-0.032	-0.032	0.000	0.000	0.000	0.000
57	K	57	GLU	-1	-0.805	-0.896	46.390	0.028	0.028	0.000	0.000	0.000	0.000
58	K	58	ASP	-1	-0.816	-0.926	45.056	0.040	0.040	0.000	0.000	0.000	0.000
59	K	59	LYS	1	0.993	0.988	47.892	-0.026	-0.026	0.000	0.000	0.000	0.000
60	K	60	ILE	0	-0.089	-0.058	48.172	0.000	0.000	0.000	0.000	0.000	0.000
61	K	61	CYS	0	-0.031	-0.016	43.737	0.002	0.002	0.000	0.000	0.000	0.000
62	K	62	MET	0	0.012	0.037	46.840	0.001	0.001	0.000	0.000	0.000	0.000
63	K	63	LYS	1	0.950	0.998	48.345	-0.028	-0.028	0.000	0.000	0.000	0.000
64	K	64	TYR	0	-0.123	-0.042	47.835	-0.001	-0.001	0.000	0.000	0.000	0.000
65	K	65	LEU	0	-0.001	-0.005	44.117	0.000	0.000	0.000	0.000	0.000	0.000
66	K	66	LEU	0	-0.031	-0.010	48.074	0.001	0.001	0.000	0.000	0.000	0.000
67	K	67	LYS	1	0.971	0.985	50.550	-0.033	-0.033	0.000	0.000	0.000	0.000
68	K	68	GLU	-1	-0.910	-0.944	52.771	0.035	0.035	0.000	0.000	0.000	0.000
69	K	69	LEU	0	-0.018	-0.022	55.272	0.000	0.000	0.000	0.000	0.000	0.000
70	K	70	ALA	0	-0.017	-0.007	58.392	0.000	0.000	0.000	0.000	0.000	0.000
71	K	71	ALA	0	0.005	0.015	57.349	-0.001	-0.001	0.000	0.000	0.000	0.000
72	K	72	PRO	0	-0.023	-0.020	59.096	0.000	0.000	0.000	0.000	0.000	0.000
73	K	73	GLY	0	0.011	0.013	60.360	0.000	0.000	0.000	0.000	0.000	0.000
74	K	74	ASN	0	-0.037	-0.037	56.231	0.001	0.001	0.000	0.000	0.000	0.000
75	K	75	VAL	0	0.019	0.002	53.758	0.000	0.000	0.000	0.000	0.000	0.000
76	K	76	ASP	-1	-0.930	-0.944	56.813	0.022	0.022	0.000	0.000	0.000	0.000
77	K	77	ASP	-1	-0.895	-0.937	59.510	0.020	0.020	0.000	0.000	0.000	0.000
78	K	78	LYS	1	0.852	0.937	57.155	-0.021	-0.021	0.000	0.000	0.000	0.000
79	K	79	GLY	0	-0.030	-0.017	55.488	0.000	0.000	0.000	0.000	0.000	0.000
80	K	80	GLU	-1	-0.821	-0.938	53.558	0.031	0.031	0.000	0.000	0.000	0.000
81	K	81	LEU	0	-0.029	-0.002	55.429	-0.001	-0.001	0.000	0.000	0.000	0.000
82	K	82	VAL	0	-0.001	0.018	59.112	0.000	0.000	0.000	0.000	0.000	0.000
83	K	83	ILE	0	0.018	-0.010	62.544	-0.001	-0.001	0.000	0.000	0.000	0.000
84	K	84	GLN	0	0.045	0.026	62.795	0.000	0.000	0.000	0.000	0.000	0.000
85	K	85	GLY	0	0.013	-0.007	59.133	0.001	0.001	0.000	0.000	0.000	0.000
86	K	86	LYS	1	0.853	0.912	57.844	-0.026	-0.026	0.000	0.000	0.000	0.000
87	K	87	PHE	0	0.032	0.020	51.729	0.001	0.001	0.000	0.000	0.000	0.000
88	K	88	SER	0	-0.003	0.011	57.351	0.000	0.000	0.000	0.000	0.000	0.000
89	K	89	SER	0	-0.019	-0.009	56.030	0.000	0.000	0.000	0.000	0.000	0.000
90	K	90	GLN	0	0.076	0.026	56.848	-0.001	-0.001	0.000	0.000	0.000	0.000
91	K	91	VAL	0	0.001	-0.003	50.780	0.000	0.000	0.000	0.000	0.000	0.000
92	K	92	ILE	0	0.020	0.012	49.872	0.001	0.001	0.000	0.000	0.000	0.000
93	K	93	ASN	0	-0.042	-0.043	44.834	0.002	0.002	0.000	0.000	0.000	0.000
94	K	94	THR	0	0.070	0.029	48.098	0.000	0.000	0.000	0.000	0.000	0.000
95	K	95	LEU	0	-0.049	-0.017	45.540	0.001	0.001	0.000	0.000	0.000	0.000
96	K	96	MET	0	-0.001	0.004	41.270	0.002	0.002	0.000	0.000	0.000	0.000
97	K	97	GLU	-1	-0.928	-0.981	41.324	0.058	0.058	0.000	0.000	0.000	0.000
98	K	98	ARG	1	0.944	0.981	42.213	-0.040	-0.040	0.000	0.000	0.000	0.000
99	K	99	PHE	0	-0.026	-0.013	41.433	0.000	0.000	0.000	0.000	0.000	0.000
100	K	100	LEU	0	0.015	0.029	37.154	0.002	0.002	0.000	0.000	0.000	0.000
101	K	101	LYS	1	0.887	0.931	36.007	-0.068	-0.068	0.000	0.000	0.000	0.000
102	K	102	ALA	0	0.019	0.024	37.123	0.002	0.002	0.000	0.000	0.000	0.000
103	K	103	TYR	0	0.009	0.001	37.134	-0.002	-0.002	0.000	0.000	0.000	0.000
104	K	104	VAL	0	0.022	0.012	38.944	-0.002	-0.002	0.000	0.000	0.000	0.000
105	K	105	GLU	-1	-0.997	-1.025	34.443	0.061	0.061	0.000	0.000	0.000	0.000
106	K	106	CYS	0	-0.004	-0.001	32.693	0.004	0.004	0.000	0.000	0.000	0.000
107	K	107	SER	0	-0.021	0.002	29.635	-0.001	-0.001	0.000	0.000	0.000	0.000
108	K	108	THR	0	-0.009	-0.036	27.031	0.001	0.001	0.000	0.000	0.000	0.000
109	K	109	CYS	0	0.033	0.044	23.850	0.016	0.016	0.000	0.000	0.000	0.000
110	K	110	LYS	1	0.901	0.972	26.506	-0.078	-0.078	0.000	0.000	0.000	0.000
111	K	111	SER	0	-0.030	-0.052	25.802	-0.011	-0.011	0.000	0.000	0.000	0.000
112	K	112	LEU	0	-0.012	-0.001	25.638	0.008	0.008	0.000	0.000	0.000	0.000
113	K	113	ASP	-1	-0.858	-0.914	24.960	0.120	0.120	0.000	0.000	0.000	0.000
114	K	114	THR	0	0.030	0.002	26.424	-0.007	-0.007	0.000	0.000	0.000	0.000
115	K	115	ILE	0	-0.044	0.010	29.186	0.000	0.000	0.000	0.000	0.000	0.000
116	K	116	LEU	0	0.014	-0.013	32.355	-0.003	-0.003	0.000	0.000	0.000	0.000
117	K	117	LYS	1	0.885	0.946	29.956	-0.088	-0.088	0.000	0.000	0.000	0.000
118	K	118	LYS	1	0.985	1.008	31.880	-0.060	-0.060	0.000	0.000	0.000	0.000
119	K	119	GLU	-1	-0.948	-0.968	34.505	0.052	0.052	0.000	0.000	0.000	0.000
120	K	120	LYS	1	0.956	0.974	35.727	-0.059	-0.059	0.000	0.000	0.000	0.000
121	K	121	LYS	1	1.001	0.983	38.797	-0.044	-0.044	0.000	0.000	0.000	0.000
122	K	122	SER	0	-0.028	-0.018	38.951	0.000	0.000	0.000	0.000	0.000	0.000
123	K	123	TRP	0	0.033	0.013	30.673	0.001	0.001	0.000	0.000	0.000	0.000
124	K	124	TYR	0	-0.002	0.003	36.855	0.001	0.001	0.000	0.000	0.000	0.000
125	K	125	ILE	0	-0.032	-0.006	39.558	-0.001	-0.001	0.000	0.000	0.000	0.000
126	K	126	VAL	0	0.059	0.026	39.710	-0.001	-0.001	0.000	0.000	0.000	0.000
127	K	127	CYS	0	-0.029	-0.016	34.094	0.003	0.003	0.000	0.000	0.000	0.000
128	K	128	LEU	0	0.013	0.009	35.664	-0.001	-0.001	0.000	0.000	0.000	0.000
129	K	129	ALA	0	0.011	0.003	30.249	0.000	0.000	0.000	0.000	0.000	0.000
130	K	130	NME	0	-0.009	0.013	30.464	0.005	0.005	0.000	0.000	0.000	0.000

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