FMO DATABASE

FMODB ID: 2KZ1R

Calculation Name: 2W2S-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W2S

Chain ID: A

ChEMBL ID:

UniProt ID: Q6JAM6

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	165
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1717890.534736
FMO2-HF: Nuclear repulsion	1650630.966819
FMO2-HF: Total energy	-67259.567918
FMO2-MP2: Total energy	-67452.351833

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:29:ACE )

Summations of interaction energy for fragment #1(A:29: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.
1.373	1.865	-0.003	-0.237	-0.252	0.001

Interaction energy analysis for fragmet #1(A:29:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.009

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	31	LEU	0	-0.023	-0.012	3.869	1.071	1.563	-0.003	-0.237	-0.252	0.001
4	A	32	TRP	0	-0.027	-0.020	6.783	0.235	0.235	0.000	0.000	0.000	0.000
5	A	33	MET	0	-0.012	-0.001	8.359	0.110	0.110	0.000	0.000	0.000	0.000
6	A	34	PRO	0	0.018	0.020	9.862	-0.020	-0.020	0.000	0.000	0.000	0.000
7	A	35	PRO	0	0.048	0.007	12.749	0.035	0.035	0.000	0.000	0.000	0.000
8	A	36	PRO	0	-0.040	-0.015	16.065	0.012	0.012	0.000	0.000	0.000	0.000
9	A	37	GLU	-1	-0.954	-0.960	15.359	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	38	NME	0	-0.027	-0.008	19.668	0.003	0.003	0.000	0.000	0.000	0.000
11	A	47	ACE	0	-0.016	-0.078	41.753	0.000	0.000	0.000	0.000	0.000	0.000
12	A	48	GLU	-1	-0.947	-0.955	42.574	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	49	ASN	0	0.012	0.032	42.926	0.002	0.002	0.000	0.000	0.000	0.000
14	A	50	VAL	0	0.036	0.005	40.240	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	51	ARG	1	0.848	0.931	39.578	0.007	0.007	0.000	0.000	0.000	0.000
16	A	52	ASN	0	0.058	0.041	38.447	0.002	0.002	0.000	0.000	0.000	0.000
17	A	53	PHE	0	0.041	0.010	35.988	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	162	CYS	0	-0.116	-0.051	35.622	0.004	0.004	0.000	0.000	0.000	0.000
19	A	55	ILE	0	0.019	0.004	30.742	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	56	ASN	0	-0.094	-0.057	31.172	0.005	0.005	0.000	0.000	0.000	0.000
21	A	57	GLY	0	0.043	0.026	28.285	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	58	GLU	-1	-0.933	-0.991	26.231	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	59	ILE	0	0.046	0.025	22.574	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	60	LYS	1	0.903	0.963	23.035	0.024	0.024	0.000	0.000	0.000	0.000
25	A	61	ILE	0	0.015	0.012	18.213	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	62	CYS	0	-0.027	-0.005	20.907	0.003	0.003	0.000	0.000	0.000	0.000
27	A	63	SER	0	0.029	-0.015	17.451	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	64	PRO	0	0.019	0.019	18.720	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	65	ASN	0	0.018	0.013	17.474	0.012	0.012	0.000	0.000	0.000	0.000
30	A	66	GLY	0	0.011	0.016	14.421	-0.044	-0.044	0.000	0.000	0.000	0.000
31	A	67	TYR	0	0.007	0.031	13.780	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	68	SER	0	0.064	0.027	11.199	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	69	PHE	0	0.044	0.003	11.583	0.058	0.058	0.000	0.000	0.000	0.000
34	A	70	ARG	1	0.950	0.974	12.814	0.402	0.402	0.000	0.000	0.000	0.000
35	A	71	ILE	0	0.047	0.033	14.539	0.029	0.029	0.000	0.000	0.000	0.000
36	A	72	LEU	0	0.019	0.010	16.256	0.034	0.034	0.000	0.000	0.000	0.000
37	A	73	ARG	1	0.900	0.952	15.319	0.233	0.233	0.000	0.000	0.000	0.000
38	A	74	HIS	0	-0.081	-0.040	18.002	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	75	ILE	0	0.035	0.033	20.488	0.016	0.016	0.000	0.000	0.000	0.000
40	A	76	LEU	0	0.000	-0.016	20.829	0.015	0.015	0.000	0.000	0.000	0.000
41	A	77	LYS	1	0.977	1.006	23.384	0.136	0.136	0.000	0.000	0.000	0.000
42	A	78	SER	0	-0.024	-0.008	24.827	0.009	0.009	0.000	0.000	0.000	0.000
43	A	79	PHE	0	0.054	0.020	26.905	0.006	0.006	0.000	0.000	0.000	0.000
44	A	80	ASP	-1	-0.774	-0.879	28.711	-0.048	-0.048	0.000	0.000	0.000	0.000
45	A	81	ASN	0	-0.117	-0.068	31.382	0.001	0.001	0.000	0.000	0.000	0.000
46	A	82	VAL	0	0.024	0.022	29.098	0.000	0.000	0.000	0.000	0.000	0.000
47	A	83	TYR	0	-0.051	-0.022	31.886	0.004	0.004	0.000	0.000	0.000	0.000
48	A	84	SER	0	0.002	-0.009	33.051	0.002	0.002	0.000	0.000	0.000	0.000
49	A	85	GLY	0	-0.001	0.010	35.462	0.003	0.003	0.000	0.000	0.000	0.000
50	A	86	ASN	0	0.010	0.004	37.199	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	87	ARG	1	0.954	0.988	35.062	0.042	0.042	0.000	0.000	0.000	0.000
52	A	88	ARG	1	0.873	0.946	37.988	0.017	0.017	0.000	0.000	0.000	0.000
53	A	89	LEU	0	0.024	0.007	36.672	0.002	0.002	0.000	0.000	0.000	0.000
54	A	90	ILE	0	-0.007	0.012	32.556	0.000	0.000	0.000	0.000	0.000	0.000
55	A	91	GLY	0	0.068	0.039	32.266	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	92	VAL	0	-0.031	-0.011	31.629	0.000	0.000	0.000	0.000	0.000	0.000
57	A	93	VAL	0	-0.009	-0.008	29.652	0.001	0.001	0.000	0.000	0.000	0.000
58	A	94	LYS	1	0.749	0.842	27.864	0.047	0.047	0.000	0.000	0.000	0.000
59	A	95	VAL	0	0.015	0.016	26.522	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	96	VAL	0	-0.005	-0.009	26.300	0.003	0.003	0.000	0.000	0.000	0.000
61	A	97	ILE	0	0.004	0.004	23.526	0.003	0.003	0.000	0.000	0.000	0.000
62	A	98	GLY	0	0.021	0.008	22.193	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	99	LEU	0	-0.037	-0.027	21.256	0.003	0.003	0.000	0.000	0.000	0.000
64	A	100	VAL	0	-0.032	-0.013	21.709	0.009	0.009	0.000	0.000	0.000	0.000
65	A	101	LEU	0	0.009	0.004	18.683	0.005	0.005	0.000	0.000	0.000	0.000
66	A	102	SER	0	-0.118	-0.043	17.158	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	103	ALA	0	0.002	0.001	17.260	0.023	0.023	0.000	0.000	0.000	0.000
68	A	104	SER	0	-0.040	-0.029	15.038	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	105	PRO	0	-0.041	-0.001	14.964	0.005	0.005	0.000	0.000	0.000	0.000
70	A	106	VAL	0	0.001	-0.015	17.346	0.021	0.021	0.000	0.000	0.000	0.000
71	A	107	PRO	0	0.008	0.022	17.523	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	108	GLU	-1	-0.905	-0.972	19.771	0.016	0.016	0.000	0.000	0.000	0.000
73	A	109	GLY	0	-0.012	-0.002	23.438	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	110	MET	0	0.008	0.002	22.344	0.001	0.001	0.000	0.000	0.000	0.000
75	A	111	ASN	0	0.005	-0.007	21.481	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	112	TRP	0	0.013	0.014	14.267	0.024	0.024	0.000	0.000	0.000	0.000
77	A	113	VAL	0	-0.038	-0.025	19.411	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	114	TYR	0	0.019	-0.002	16.182	0.015	0.015	0.000	0.000	0.000	0.000
79	A	115	LYS	1	0.898	0.942	21.725	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	116	LEU	0	0.012	0.014	24.161	0.008	0.008	0.000	0.000	0.000	0.000
81	A	117	ARG	1	0.920	0.955	26.288	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	118	ARG	1	0.920	0.968	28.051	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	119	THR	0	0.065	0.031	31.060	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	120	LEU	0	-0.055	-0.015	29.404	0.003	0.003	0.000	0.000	0.000	0.000
85	A	121	ILE	0	0.011	0.025	33.666	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	122	PHE	0	0.014	-0.014	31.799	0.000	0.000	0.000	0.000	0.000	0.000
87	A	123	GLN	0	0.050	0.029	36.372	0.000	0.000	0.000	0.000	0.000	0.000
88	A	124	TRP	0	-0.028	-0.018	36.944	0.000	0.000	0.000	0.000	0.000	0.000
89	A	125	ALA	0	0.022	0.003	39.824	0.002	0.002	0.000	0.000	0.000	0.000
90	A	126	GLU	-1	-0.922	-0.959	41.737	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	127	SER	0	-0.039	-0.024	44.395	0.001	0.001	0.000	0.000	0.000	0.000
92	A	128	HIS	0	-0.007	0.012	40.012	0.000	0.000	0.000	0.000	0.000	0.000
93	A	129	GLY	0	0.044	0.017	39.837	0.002	0.002	0.000	0.000	0.000	0.000
94	A	130	PRO	0	-0.076	-0.022	39.642	0.000	0.000	0.000	0.000	0.000	0.000
95	A	131	LEU	0	0.043	0.006	42.501	0.001	0.001	0.000	0.000	0.000	0.000
96	A	132	GLU	-1	-0.929	-0.980	45.412	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	133	GLY	0	-0.064	-0.033	46.518	0.000	0.000	0.000	0.000	0.000	0.000
98	A	134	GLU	-1	-0.824	-0.885	42.943	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	135	GLU	-1	-0.925	-0.979	40.895	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	136	LEU	0	-0.047	-0.029	34.159	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	137	GLU	-1	-0.890	-0.958	37.151	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	138	TYR	0	-0.040	-0.056	30.458	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	139	SER	0	-0.023	-0.028	32.679	0.001	0.001	0.000	0.000	0.000	0.000
104	A	140	GLN	0	0.003	0.007	31.433	0.001	0.001	0.000	0.000	0.000	0.000
105	A	141	GLU	-1	-0.850	-0.928	28.467	-0.060	-0.060	0.000	0.000	0.000	0.000
106	A	142	ILE	0	-0.046	-0.022	26.425	0.000	0.000	0.000	0.000	0.000	0.000
107	A	143	THR	0	0.003	0.001	26.268	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	144	TRP	0	-0.088	-0.052	21.077	0.014	0.014	0.000	0.000	0.000	0.000
109	A	145	ASP	-1	-0.941	-0.989	24.285	-0.122	-0.122	0.000	0.000	0.000	0.000
110	A	146	ASP	-1	-0.905	-0.947	22.566	-0.170	-0.170	0.000	0.000	0.000	0.000
111	A	147	GLU	-1	-0.924	-0.970	22.800	-0.188	-0.188	0.000	0.000	0.000	0.000
112	A	148	ALA	0	-0.028	-0.002	20.614	0.007	0.007	0.000	0.000	0.000	0.000
113	A	149	GLU	-1	-0.976	-0.978	18.272	-0.277	-0.277	0.000	0.000	0.000	0.000
114	A	150	PHE	0	0.024	0.004	20.296	0.019	0.019	0.000	0.000	0.000	0.000
115	A	151	VAL	0	-0.054	-0.031	18.730	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	152	SER	0	0.004	0.009	21.647	0.007	0.007	0.000	0.000	0.000	0.000
117	A	153	LEU	0	-0.024	-0.021	21.128	0.002	0.002	0.000	0.000	0.000	0.000
118	A	154	GLN	0	0.040	0.043	24.679	0.011	0.011	0.000	0.000	0.000	0.000
119	A	155	ILE	0	-0.029	-0.018	26.144	0.005	0.005	0.000	0.000	0.000	0.000
120	A	156	ARG	1	0.916	0.960	28.269	0.014	0.014	0.000	0.000	0.000	0.000
121	A	157	VAL	0	-0.025	-0.015	29.437	0.003	0.003	0.000	0.000	0.000	0.000
122	A	158	SER	0	-0.007	0.016	31.905	0.000	0.000	0.000	0.000	0.000	0.000
123	A	159	ALA	0	-0.010	-0.029	34.316	0.002	0.002	0.000	0.000	0.000	0.000
124	A	160	LYS	1	1.022	1.021	36.570	0.001	0.001	0.000	0.000	0.000	0.000
125	A	161	GLN	0	0.032	0.025	39.382	0.000	0.000	0.000	0.000	0.000	0.000
126	A	163	HIS	0	0.043	0.011	42.246	0.000	0.000	0.000	0.000	0.000	0.000
127	A	164	ILE	0	-0.046	-0.012	38.305	0.001	0.001	0.000	0.000	0.000	0.000
128	A	165	GLN	0	0.023	0.012	38.683	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	166	GLY	0	0.005	-0.006	36.058	0.002	0.002	0.000	0.000	0.000	0.000
130	A	167	ARG	1	0.879	0.936	29.832	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	168	LEU	0	0.057	0.018	32.369	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	169	TRP	0	0.008	-0.006	27.739	0.004	0.004	0.000	0.000	0.000	0.000
133	A	170	CYS	0	0.004	0.019	27.889	0.000	0.000	0.000	0.000	0.000	0.000
134	A	171	ILE	0	0.013	0.011	27.960	0.002	0.002	0.000	0.000	0.000	0.000
135	A	172	ASN	0	-0.057	-0.039	25.141	0.002	0.002	0.000	0.000	0.000	0.000
136	A	173	MET	0	0.018	0.043	22.834	0.007	0.007	0.000	0.000	0.000	0.000
137	A	174	ASN	0	0.035	-0.002	16.815	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	175	SER	0	0.024	-0.002	14.784	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	176	LYS	1	0.969	0.991	11.787	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	177	ALA	0	0.057	0.037	16.883	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	178	CYS	0	-0.031	-0.010	20.560	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	179	GLN	0	-0.017	-0.030	14.611	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	180	LEU	0	0.038	0.021	17.910	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	181	TRP	0	-0.013	-0.005	20.991	0.001	0.001	0.000	0.000	0.000	0.000
145	A	182	ALA	0	-0.029	-0.007	22.290	0.002	0.002	0.000	0.000	0.000	0.000
146	A	183	ASP	-1	-0.865	-0.933	19.956	-0.137	-0.137	0.000	0.000	0.000	0.000
147	A	184	MET	0	-0.064	-0.016	23.406	0.002	0.002	0.000	0.000	0.000	0.000
148	A	185	GLY	0	0.049	0.040	26.305	0.006	0.006	0.000	0.000	0.000	0.000
149	A	186	LEU	0	-0.032	-0.003	27.779	0.005	0.005	0.000	0.000	0.000	0.000
150	A	187	LYS	1	0.817	0.917	29.605	0.049	0.049	0.000	0.000	0.000	0.000
151	A	188	THR	0	-0.037	-0.019	31.264	0.004	0.004	0.000	0.000	0.000	0.000
152	A	189	GLN	0	0.058	0.021	33.824	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	190	GLN	0	-0.032	0.000	32.776	0.001	0.001	0.000	0.000	0.000	0.000
154	A	191	SER	0	-0.040	-0.012	36.256	0.000	0.000	0.000	0.000	0.000	0.000
155	A	192	GLN	0	0.001	-0.020	38.385	0.001	0.001	0.000	0.000	0.000	0.000
156	A	193	GLU	-1	-0.959	-0.953	41.095	0.004	0.004	0.000	0.000	0.000	0.000
157	A	194	ASP	-1	-0.940	-0.972	37.448	0.008	0.008	0.000	0.000	0.000	0.000
158	A	195	GLU	-1	-0.883	-0.955	34.231	0.011	0.011	0.000	0.000	0.000	0.000
159	A	196	ASN	0	-0.076	-0.035	31.078	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	197	THR	0	-0.025	-0.023	32.052	0.000	0.000	0.000	0.000	0.000	0.000
161	A	198	SER	0	-0.012	-0.016	31.683	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	199	LEU	0	-0.058	0.017	34.044	0.001	0.001	0.000	0.000	0.000	0.000
163	A	200	LEU	0	-0.017	-0.015	32.265	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	201	LEU	0	-0.006	-0.020	35.597	0.001	0.001	0.000	0.000	0.000	0.000
165	A	202	GLU	-2	-1.650	-1.827	32.484	-0.067	-0.067	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:ACE )