FMO DATABASE

FMODB ID: 3N52L

Calculation Name: 3CWX-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CWX

Chain ID: A

ChEMBL ID:

UniProt ID: P94837

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	-1205406.096755
FMO2-HF: Nuclear repulsion	1151426.355029
FMO2-HF: Total energy	-53979.741726
FMO2-MP2: Total energy	-54136.12531

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:46:ACE )

Summations of interaction energy for fragment #1(A:46: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.
-3.017	-9.382	18.964	-8.212	-4.387	-0.052

Interaction energy analysis for fragmet #1(A:46:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.062 / q_NPA : -0.054

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	48	VAL	0	0.027	0.034	3.583	0.399	2.120	-0.005	-0.848	-0.868	-0.003
4	A	49	ASN	0	0.019	-0.012	5.347	0.216	0.216	0.000	0.000	0.000	0.000
5	A	50	PRO	0	-0.057	-0.008	7.080	0.170	0.170	0.000	0.000	0.000	0.000
6	A	51	ASP	-1	-0.874	-0.952	10.040	-0.127	-0.127	0.000	0.000	0.000	0.000
7	A	52	ILE	0	-0.040	-0.002	12.022	0.022	0.022	0.000	0.000	0.000	0.000
8	A	53	ILE	0	0.003	-0.010	13.422	0.020	0.020	0.000	0.000	0.000	0.000
9	A	54	LYS	1	0.877	0.918	15.845	0.066	0.066	0.000	0.000	0.000	0.000
10	A	55	ASP	-1	-0.957	-0.960	18.072	0.061	0.061	0.000	0.000	0.000	0.000
11	A	56	GLU	-1	-0.863	-0.926	12.986	0.240	0.240	0.000	0.000	0.000	0.000
12	A	57	VAL	0	-0.062	-0.044	16.689	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	58	PHE	0	0.077	0.030	10.822	0.015	0.015	0.000	0.000	0.000	0.000
14	A	59	ASP	-1	-0.828	-0.893	15.548	0.203	0.203	0.000	0.000	0.000	0.000
15	A	60	PHE	0	-0.052	-0.030	10.069	-0.058	-0.058	0.000	0.000	0.000	0.000
16	A	61	VAL	0	0.053	0.009	15.586	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	62	ILE	0	-0.013	-0.004	14.782	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	63	VAL	0	0.065	0.038	14.215	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	64	ASN	0	-0.042	-0.043	17.160	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	65	ARG	1	0.902	0.933	20.383	-0.060	-0.060	0.000	0.000	0.000	0.000
21	A	66	VAL	0	-0.031	-0.004	19.816	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	67	LEU	0	0.063	0.036	14.873	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	68	LYS	1	0.927	0.981	17.968	-0.091	-0.091	0.000	0.000	0.000	0.000
24	A	69	LYS	1	0.857	0.946	21.123	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	70	ILE	0	0.041	0.012	21.122	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	71	LYS	1	0.879	0.937	23.911	0.024	0.024	0.000	0.000	0.000	0.000
27	A	72	ASP	-1	-0.889	-0.938	24.532	-0.075	-0.075	0.000	0.000	0.000	0.000
28	A	73	LEU	0	0.014	-0.011	18.160	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	74	LYS	1	0.907	0.937	18.259	0.104	0.104	0.000	0.000	0.000	0.000
30	A	75	HIS	0	0.079	0.074	21.618	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	76	TYR	0	-0.091	-0.087	21.281	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	77	ASP	-1	-0.906	-0.956	19.602	-0.171	-0.171	0.000	0.000	0.000	0.000
33	A	78	PRO	0	-0.081	-0.033	15.790	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	79	MET	0	0.002	0.012	9.365	-0.038	-0.038	0.000	0.000	0.000	0.000
35	A	80	ILE	0	-0.023	-0.030	9.686	0.061	0.061	0.000	0.000	0.000	0.000
36	A	81	GLU	-1	-0.852	-0.929	5.106	-1.804	-1.804	0.000	0.000	0.000	0.000
37	A	82	LYS	1	0.872	0.943	4.629	-0.107	-0.006	0.000	-0.039	-0.062	0.000
38	A	83	ILE	0	-0.040	0.010	2.406	-1.570	-1.693	3.978	-2.750	-1.105	-0.017
39	A	84	PHE	0	0.067	-0.024	1.810	-0.168	-7.404	13.554	-4.378	-1.940	-0.031
40	A	85	ASP	-1	-0.882	-0.920	3.635	0.215	-0.544	0.040	0.603	0.115	0.000
41	A	86	GLU	-1	-0.866	-0.933	2.266	1.516	1.471	1.397	-0.793	-0.559	-0.001
42	A	87	LYS	1	0.831	0.912	5.170	-1.614	-1.638	0.000	-0.007	0.032	0.000
43	A	88	GLY	0	-0.060	-0.040	7.489	-0.123	-0.123	0.000	0.000	0.000	0.000
44	A	89	LYS	1	0.930	0.951	8.305	-0.293	-0.293	0.000	0.000	0.000	0.000
45	A	90	GLU	-1	-0.847	-0.902	6.051	0.716	0.716	0.000	0.000	0.000	0.000
46	A	91	MET	0	-0.067	-0.025	6.486	-0.322	-0.322	0.000	0.000	0.000	0.000
47	A	92	GLY	0	-0.006	-0.041	6.849	-0.209	-0.209	0.000	0.000	0.000	0.000
48	A	93	LEU	0	-0.004	0.010	6.524	0.061	0.061	0.000	0.000	0.000	0.000
49	A	94	ASN	0	0.001	0.000	7.124	0.204	0.204	0.000	0.000	0.000	0.000
50	A	95	VAL	0	0.007	0.004	8.761	-0.114	-0.114	0.000	0.000	0.000	0.000
51	A	96	GLU	-1	-0.916	-0.977	11.984	-0.305	-0.305	0.000	0.000	0.000	0.000
52	A	97	ILE	0	-0.025	0.001	14.568	0.002	0.002	0.000	0.000	0.000	0.000
53	A	98	GLN	0	0.057	0.013	18.052	0.037	0.037	0.000	0.000	0.000	0.000
54	A	99	ILE	0	-0.034	-0.053	20.994	0.016	0.016	0.000	0.000	0.000	0.000
55	A	100	ASN	0	-0.086	-0.057	24.194	0.009	0.009	0.000	0.000	0.000	0.000
56	A	101	PRO	0	0.062	0.044	23.765	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	102	GLU	-1	-0.882	-0.926	24.804	-0.098	-0.098	0.000	0.000	0.000	0.000
58	A	103	VAL	0	-0.085	-0.044	27.032	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	104	LYS	1	0.996	0.983	19.805	0.229	0.229	0.000	0.000	0.000	0.000
60	A	105	ASP	-1	-0.878	-0.923	19.423	-0.256	-0.256	0.000	0.000	0.000	0.000
61	A	106	PHE	0	-0.067	-0.018	21.924	0.012	0.012	0.000	0.000	0.000	0.000
62	A	107	PHE	0	-0.014	-0.027	24.174	0.012	0.012	0.000	0.000	0.000	0.000
63	A	108	THR	0	0.029	0.047	18.756	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	109	PHE	0	0.024	0.003	17.448	0.021	0.021	0.000	0.000	0.000	0.000
65	A	110	LYS	1	0.983	0.995	13.155	0.221	0.221	0.000	0.000	0.000	0.000
66	A	111	SER	0	-0.002	0.004	13.836	0.049	0.049	0.000	0.000	0.000	0.000
67	A	112	ILE	0	0.017	0.031	8.705	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	113	SER	0	-0.028	-0.032	9.964	0.004	0.004	0.000	0.000	0.000	0.000
69	A	114	THR	0	-0.026	-0.011	9.091	0.107	0.107	0.000	0.000	0.000	0.000
70	A	115	THR	0	0.057	0.030	10.519	-0.039	-0.039	0.000	0.000	0.000	0.000
71	A	116	ASN	0	0.035	0.012	12.530	-0.037	-0.037	0.000	0.000	0.000	0.000
72	A	117	LYS	1	0.894	0.963	14.015	-0.219	-0.219	0.000	0.000	0.000	0.000
73	A	118	GLN	0	0.051	-0.004	13.618	0.040	0.040	0.000	0.000	0.000	0.000
74	A	119	ARG	1	0.757	0.823	14.167	-0.037	-0.037	0.000	0.000	0.000	0.000
75	A	133	CYS	0	-0.043	-0.002	14.971	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	121	PHE	0	0.028	0.011	14.652	0.002	0.002	0.000	0.000	0.000	0.000
77	A	122	LEU	0	0.017	0.025	18.864	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	123	SER	0	-0.041	-0.025	19.702	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	124	LEU	0	0.001	0.003	21.852	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	125	ARG	1	0.926	0.958	25.241	0.085	0.085	0.000	0.000	0.000	0.000
81	A	126	GLY	0	0.040	0.030	22.367	0.001	0.001	0.000	0.000	0.000	0.000
82	A	127	GLU	-1	-0.848	-0.886	22.533	-0.074	-0.074	0.000	0.000	0.000	0.000
83	A	128	THR	0	-0.033	-0.027	18.002	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	129	ARG	1	0.815	0.890	21.352	0.061	0.061	0.000	0.000	0.000	0.000
85	A	130	GLU	-1	-0.772	-0.823	18.904	0.006	0.006	0.000	0.000	0.000	0.000
86	A	131	ILE	0	-0.022	-0.026	20.784	0.002	0.002	0.000	0.000	0.000	0.000
87	A	132	LEU	0	0.003	0.004	21.300	0.006	0.006	0.000	0.000	0.000	0.000
88	A	134	ASP	-1	-0.821	-0.918	21.572	0.031	0.031	0.000	0.000	0.000	0.000
89	A	135	ASN	0	0.015	-0.014	24.710	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	136	LYS	1	0.942	0.968	27.006	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	137	LEU	0	0.035	0.035	21.367	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	138	TYR	0	0.000	-0.005	19.847	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	139	ASN	0	0.016	-0.005	24.430	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	140	MET	0	-0.010	0.016	27.706	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	141	LEU	0	0.027	0.009	21.098	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	142	LEU	0	-0.055	-0.011	24.064	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	143	ALA	0	-0.073	-0.033	26.564	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	144	VAL	0	0.040	0.020	26.598	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	145	PHE	0	0.065	0.073	21.705	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	146	ASN	0	-0.044	0.021	26.286	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	147	SER	0	-0.107	-0.094	28.707	0.003	0.003	0.000	0.000	0.000	0.000
102	A	148	TYR	0	0.012	0.014	29.399	0.001	0.001	0.000	0.000	0.000	0.000
103	A	149	ASP	-1	-0.852	-0.920	31.257	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	150	PRO	0	0.004	-0.004	33.461	0.000	0.000	0.000	0.000	0.000	0.000
105	A	151	ASN	0	-0.071	-0.045	36.071	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	152	ASP	-1	-0.923	-0.971	37.849	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	153	LEU	0	0.036	0.019	34.386	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	154	LEU	0	0.000	0.010	35.983	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	155	LYS	1	0.991	0.990	36.425	0.022	0.022	0.000	0.000	0.000	0.000
110	A	156	HIS	0	-0.016	-0.007	28.429	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	157	ILE	0	0.023	0.001	32.852	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	158	SER	0	-0.016	-0.009	34.157	0.001	0.001	0.000	0.000	0.000	0.000
113	A	159	THR	0	-0.050	-0.017	31.536	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	160	VAL	0	0.064	0.029	28.845	0.000	0.000	0.000	0.000	0.000	0.000
115	A	161	GLU	-1	-0.933	-0.980	30.496	-0.050	-0.050	0.000	0.000	0.000	0.000
116	A	162	SER	0	-0.069	-0.044	32.327	0.002	0.002	0.000	0.000	0.000	0.000
117	A	163	LEU	0	0.004	0.014	24.900	0.004	0.004	0.000	0.000	0.000	0.000
118	A	164	LYS	1	0.955	0.994	28.743	0.067	0.067	0.000	0.000	0.000	0.000
119	A	165	LYS	1	0.987	0.999	30.119	0.022	0.022	0.000	0.000	0.000	0.000
120	A	166	ILE	0	0.001	-0.008	27.354	0.003	0.003	0.000	0.000	0.000	0.000
121	A	167	PHE	0	-0.012	-0.012	24.079	0.004	0.004	0.000	0.000	0.000	0.000
122	A	168	TYR	0	-0.051	-0.041	27.960	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	169	THR	0	-0.070	-0.026	30.850	0.002	0.002	0.000	0.000	0.000	0.000
124	A	170	ILE	0	-0.065	-0.016	24.907	0.005	0.005	0.000	0.000	0.000	0.000
125	A	171	THR	0	-0.060	-0.053	29.030	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	172	CYS	0	-0.060	-0.033	25.476	0.003	0.003	0.000	0.000	0.000	0.000
127	A	173	GLU	-1	-0.887	-0.908	27.895	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	174	ALA	0	-0.023	-0.014	29.594	0.005	0.005	0.000	0.000	0.000	0.000
129	A	175	VAL	0	-0.041	-0.032	31.352	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	176	TYR	-1	-0.934	-0.951	33.340	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:ACE )