FMO DATABASE

FMODB ID: 1422Z

Calculation Name: 3KEY-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KEY

Chain ID: A

ChEMBL ID:

UniProt ID: P38960

Base Structure: X-ray

Registration Date: 2021-09-07

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	178
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1835951.18836
FMO2-HF: Nuclear repulsion	1765364.711393
FMO2-HF: Total energy	-70586.476967
FMO2-MP2: Total energy	-70793.075829

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:311:ACE )

Summations of interaction energy for fragment #1(A:311: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.
1.869	2.789	-0.004	-0.43	-0.485	0

Interaction energy analysis for fragmet #1(A:311:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / q_NPA : 0.021

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].
3	A	313	THR	0	-0.022	0.002	3.856	0.525	1.445	-0.004	-0.430	-0.485
4	A	314	SER	0	0.070	0.038	5.435	0.547	0.547	0.000	0.000	0.000
5	A	315	ALA	0	0.057	0.017	7.305	-0.039	-0.039	0.000	0.000	0.000
6	A	316	LYS	1	0.880	0.944	9.584	-0.014	-0.014	0.000	0.000	0.000
7	A	317	SER	0	0.064	0.017	9.900	0.001	0.001	0.000	0.000	0.000
8	A	318	ASN	0	-0.026	-0.008	6.575	-0.165	-0.165	0.000	0.000	0.000
9	A	319	LEU	0	0.033	0.026	10.787	-0.010	-0.010	0.000	0.000	0.000
10	A	320	MET	0	0.003	0.005	13.810	-0.011	-0.011	0.000	0.000	0.000
11	A	321	LEU	0	-0.039	-0.027	11.114	-0.006	-0.006	0.000	0.000	0.000
12	A	322	ILE	0	-0.003	0.016	13.945	0.003	0.003	0.000	0.000	0.000
13	A	323	LEU	0	-0.022	-0.022	16.570	-0.002	-0.002	0.000	0.000	0.000
14	A	324	LEU	0	-0.049	-0.016	18.015	-0.001	-0.001	0.000	0.000	0.000
15	A	325	GLY	0	0.014	0.010	18.886	-0.003	-0.003	0.000	0.000	0.000
16	A	326	LEU	0	0.002	0.015	20.339	0.006	0.006	0.000	0.000	0.000
17	A	327	GLN	0	-0.005	0.006	22.907	-0.005	-0.005	0.000	0.000	0.000
18	A	328	MET	0	-0.003	-0.003	25.232	0.005	0.005	0.000	0.000	0.000
19	A	329	LYS	1	0.976	0.976	26.902	0.014	0.014	0.000	0.000	0.000
20	A	330	GLU	-1	-0.864	-0.927	27.933	0.002	0.002	0.000	0.000	0.000
21	A	331	ILE	0	0.003	0.003	23.773	0.000	0.000	0.000	0.000	0.000
22	A	332	SER	0	0.076	0.058	27.176	0.003	0.003	0.000	0.000	0.000
23	A	333	ASN	0	0.058	0.013	24.863	0.005	0.005	0.000	0.000	0.000
24	A	334	SER	0	-0.017	-0.022	25.042	0.007	0.007	0.000	0.000	0.000
25	A	335	ASP	-1	-0.899	-0.949	26.328	0.035	0.035	0.000	0.000	0.000
26	A	336	LEU	0	-0.018	-0.011	20.000	0.003	0.003	0.000	0.000	0.000
27	A	337	TYR	0	-0.028	-0.021	21.100	0.011	0.011	0.000	0.000	0.000
28	A	338	LYS	1	0.938	0.967	21.968	-0.036	-0.036	0.000	0.000	0.000
29	A	339	LEU	0	0.008	0.027	20.203	0.000	0.000	0.000	0.000	0.000
30	A	340	LYS	1	1.013	0.995	18.004	-0.074	-0.074	0.000	0.000	0.000
31	A	341	GLU	-1	-0.912	-0.970	14.925	0.040	0.040	0.000	0.000	0.000
32	A	342	VAL	0	0.023	0.016	14.681	0.031	0.031	0.000	0.000	0.000
33	A	343	ARG	1	0.908	0.963	15.983	-0.108	-0.108	0.000	0.000	0.000
34	A	344	SER	0	-0.027	0.002	12.826	0.026	0.026	0.000	0.000	0.000
35	A	345	VAL	0	-0.033	-0.013	10.956	0.071	0.071	0.000	0.000	0.000
36	A	346	VAL	0	-0.013	-0.009	12.416	0.050	0.050	0.000	0.000	0.000
37	A	347	THR	0	0.032	0.013	15.026	0.007	0.007	0.000	0.000	0.000
38	A	348	SER	0	-0.048	-0.019	8.844	0.027	0.027	0.000	0.000	0.000
39	A	349	LEU	0	-0.025	-0.015	12.094	0.040	0.040	0.000	0.000	0.000
40	A	350	ALA	0	0.056	0.027	13.091	-0.016	-0.016	0.000	0.000	0.000
41	A	351	SER	0	-0.053	-0.018	12.997	-0.012	-0.012	0.000	0.000	0.000
42	A	352	PHE	0	0.006	0.003	12.130	-0.008	-0.008	0.000	0.000	0.000
43	A	353	LEU	0	0.011	-0.007	14.221	-0.031	-0.031	0.000	0.000	0.000
44	A	354	PHE	0	-0.012	-0.015	17.474	-0.028	-0.028	0.000	0.000	0.000
45	A	355	GLN	0	-0.037	-0.026	15.188	-0.008	-0.008	0.000	0.000	0.000
46	A	356	GLN	0	-0.039	-0.011	16.258	0.004	0.004	0.000	0.000	0.000
47	A	357	GLN	0	0.003	0.037	19.078	-0.037	-0.037	0.000	0.000	0.000
48	A	358	ASN	0	0.022	0.013	22.596	0.004	0.004	0.000	0.000	0.000
49	A	359	VAL	0	0.094	0.036	25.274	0.000	0.000	0.000	0.000	0.000
50	A	360	GLY	0	-0.027	-0.013	27.896	-0.006	-0.006	0.000	0.000	0.000
51	A	361	VAL	0	-0.086	-0.035	26.176	-0.006	-0.006	0.000	0.000	0.000
52	A	362	MET	0	-0.008	-0.014	26.077	0.014	0.014	0.000	0.000	0.000
53	A	363	LYS	1	0.922	0.973	25.203	-0.117	-0.117	0.000	0.000	0.000
54	A	364	SER	0	0.031	0.013	25.472	0.010	0.010	0.000	0.000	0.000
55	A	365	PHE	0	0.075	0.016	17.238	0.002	0.002	0.000	0.000	0.000
56	A	366	ASP	-1	-0.870	-0.930	21.985	0.111	0.111	0.000	0.000	0.000
57	A	367	SER	0	-0.025	-0.019	23.754	-0.003	-0.003	0.000	0.000	0.000
58	A	368	LEU	0	0.006	0.009	20.102	0.000	0.000	0.000	0.000	0.000
59	A	369	GLU	-1	-0.861	-0.945	18.746	0.185	0.185	0.000	0.000	0.000
60	A	370	LYS	1	0.892	0.945	20.000	-0.092	-0.092	0.000	0.000	0.000
61	A	371	GLU	-1	-0.961	-0.972	20.770	0.124	0.124	0.000	0.000	0.000
62	A	372	ALA	0	0.041	0.015	16.430	-0.001	-0.001	0.000	0.000	0.000
63	A	373	PHE	0	-0.031	-0.026	17.683	-0.002	-0.002	0.000	0.000	0.000
64	A	374	ARG	1	0.985	0.992	19.207	-0.109	-0.109	0.000	0.000	0.000
65	A	375	ASP	-1	-0.874	-0.937	17.765	0.124	0.124	0.000	0.000	0.000
66	A	376	LEU	0	-0.100	-0.056	13.177	-0.010	-0.010	0.000	0.000	0.000
67	A	377	VAL	0	0.020	0.013	16.959	-0.021	-0.021	0.000	0.000	0.000
68	A	378	ASN	0	0.039	0.012	20.105	-0.019	-0.019	0.000	0.000	0.000
69	A	379	ARG	1	0.901	0.958	12.196	-0.195	-0.195	0.000	0.000	0.000
70	A	380	LEU	0	-0.009	-0.006	15.965	-0.018	-0.018	0.000	0.000	0.000
71	A	381	VAL	0	0.012	0.008	19.265	-0.012	-0.012	0.000	0.000	0.000
72	A	382	SER	0	-0.051	-0.018	21.025	-0.010	-0.010	0.000	0.000	0.000
73	A	383	GLN	0	-0.032	-0.008	16.446	-0.006	-0.006	0.000	0.000	0.000
74	A	384	GLY	0	0.068	0.023	21.339	-0.011	-0.011	0.000	0.000	0.000
75	A	385	LEU	0	-0.078	-0.031	17.567	-0.005	-0.005	0.000	0.000	0.000
76	A	386	ILE	0	-0.010	-0.001	21.252	-0.003	-0.003	0.000	0.000	0.000
77	A	387	GLY	0	0.057	0.029	23.791	0.003	0.003	0.000	0.000	0.000
78	A	388	LEU	0	-0.032	0.005	27.059	0.002	0.002	0.000	0.000	0.000
79	A	389	LYS	1	0.905	0.948	28.954	0.000	0.000	0.000	0.000	0.000
80	A	390	ASP	-1	-0.822	-0.901	31.677	0.012	0.012	0.000	0.000	0.000
81	A	391	LYS	1	0.905	0.951	30.987	-0.029	-0.029	0.000	0.000	0.000
82	A	392	THR	0	-0.026	-0.002	33.317	0.004	0.004	0.000	0.000	0.000
83	A	393	SER	0	-0.034	-0.005	33.948	0.002	0.002	0.000	0.000	0.000
84	A	394	GLU	-1	-0.875	-0.941	28.958	0.039	0.039	0.000	0.000	0.000
85	A	395	THR	0	-0.023	-0.027	28.973	0.003	0.003	0.000	0.000	0.000
86	A	396	PHE	0	-0.039	-0.038	25.142	-0.002	-0.002	0.000	0.000	0.000
87	A	397	ASP	-1	-0.852	-0.951	27.301	-0.017	-0.017	0.000	0.000	0.000
88	A	398	LEU	0	-0.016	-0.029	22.801	-0.001	-0.001	0.000	0.000	0.000
89	A	399	LEU	0	-0.007	-0.010	25.016	-0.009	-0.009	0.000	0.000	0.000
90	A	400	PRO	0	-0.004	0.012	25.355	-0.007	-0.007	0.000	0.000	0.000
91	A	401	LEU	0	0.025	0.019	18.904	-0.009	-0.009	0.000	0.000	0.000
92	A	402	LYS	1	0.836	0.892	22.614	0.021	0.021	0.000	0.000	0.000
93	A	403	ASN	0	0.038	0.026	24.291	-0.008	-0.008	0.000	0.000	0.000
94	A	404	LEU	0	-0.027	-0.012	22.342	-0.006	-0.006	0.000	0.000	0.000
95	A	405	PHE	0	-0.012	-0.022	16.379	-0.015	-0.015	0.000	0.000	0.000
96	A	406	GLU	-1	-0.895	-0.926	22.419	-0.069	-0.069	0.000	0.000	0.000
97	A	407	TYR	0	-0.076	-0.037	25.429	-0.001	-0.001	0.000	0.000	0.000
98	A	408	ALA	0	0.006	-0.008	21.574	-0.002	-0.002	0.000	0.000	0.000
99	A	409	GLU	-1	-0.876	-0.950	22.144	-0.125	-0.125	0.000	0.000	0.000
100	A	410	LYS	1	0.930	0.963	24.066	0.067	0.067	0.000	0.000	0.000
101	A	411	ARG	1	0.901	0.966	25.631	0.090	0.090	0.000	0.000	0.000
102	A	412	ILE	0	0.060	0.013	20.589	0.001	0.001	0.000	0.000	0.000
103	A	413	SER	0	-0.017	-0.002	24.858	0.004	0.004	0.000	0.000	0.000
104	A	414	VAL	0	-0.022	-0.025	27.236	0.003	0.003	0.000	0.000	0.000
105	A	415	LEU	0	-0.006	-0.011	25.783	0.004	0.004	0.000	0.000	0.000
106	A	416	MET	0	0.023	0.021	23.921	-0.002	-0.002	0.000	0.000	0.000
107	A	417	LYS	1	0.913	0.969	27.927	0.090	0.090	0.000	0.000	0.000
108	A	418	LEU	0	-0.045	-0.008	31.292	0.006	0.006	0.000	0.000	0.000
109	A	419	GLN	0	-0.028	0.001	29.890	0.007	0.007	0.000	0.000	0.000
110	A	420	CYS	0	-0.047	-0.010	29.252	0.002	0.002	0.000	0.000	0.000
111	A	421	TYR	0	0.058	0.032	27.016	-0.012	-0.012	0.000	0.000	0.000
112	A	422	THR	0	0.027	0.010	25.876	-0.010	-0.010	0.000	0.000	0.000
113	A	423	GLY	0	0.004	0.008	26.306	0.011	0.011	0.000	0.000	0.000
114	A	424	THR	0	0.015	0.022	26.177	-0.007	-0.007	0.000	0.000	0.000
115	A	425	VAL	0	-0.093	-0.037	24.683	0.005	0.005	0.000	0.000	0.000
116	A	426	GLN	0	0.006	0.000	26.301	-0.002	-0.002	0.000	0.000	0.000
117	A	427	LEU	0	0.007	-0.012	24.946	-0.001	-0.001	0.000	0.000	0.000
118	A	428	SER	0	0.053	0.020	27.600	0.001	0.001	0.000	0.000	0.000
119	A	429	HIS	0	0.003	0.005	30.642	0.004	0.004	0.000	0.000	0.000
120	A	430	VAL	0	-0.031	-0.011	25.638	0.000	0.000	0.000	0.000	0.000
121	A	431	GLN	0	-0.046	-0.034	27.862	0.003	0.003	0.000	0.000	0.000
122	A	432	GLU	-1	-0.913	-0.947	30.278	-0.028	-0.028	0.000	0.000	0.000
123	A	433	LYS	1	0.895	0.955	31.157	0.051	0.051	0.000	0.000	0.000
124	A	434	LEU	0	-0.062	-0.045	27.256	0.000	0.000	0.000	0.000	0.000
125	A	435	HIS	0	0.040	0.038	31.331	0.004	0.004	0.000	0.000	0.000
126	A	436	LEU	0	-0.044	-0.019	26.637	0.003	0.003	0.000	0.000	0.000
127	A	437	PRO	0	0.030	-0.007	29.049	-0.003	-0.003	0.000	0.000	0.000
128	A	438	TYR	0	-0.013	-0.012	27.072	0.001	0.001	0.000	0.000	0.000
129	A	439	ILE	0	-0.028	0.029	23.190	0.000	0.000	0.000	0.000	0.000
130	A	440	THR	0	0.060	0.025	21.462	-0.002	-0.002	0.000	0.000	0.000
131	A	441	THR	0	0.040	0.013	22.075	-0.007	-0.007	0.000	0.000	0.000
132	A	442	ASN	0	0.018	0.000	17.106	-0.026	-0.026	0.000	0.000	0.000
133	A	443	GLY	0	0.009	0.017	17.093	-0.016	-0.016	0.000	0.000	0.000
134	A	444	ILE	0	0.038	0.010	18.421	-0.016	-0.016	0.000	0.000	0.000
135	A	445	VAL	0	0.009	0.008	15.044	-0.021	-0.021	0.000	0.000	0.000
136	A	446	ASP	-1	-0.874	-0.946	13.248	-0.210	-0.210	0.000	0.000	0.000
137	A	447	VAL	0	-0.010	0.004	14.948	-0.032	-0.032	0.000	0.000	0.000
138	A	448	PHE	0	0.054	0.009	17.482	-0.014	-0.014	0.000	0.000	0.000
139	A	449	LYS	1	0.948	0.985	11.316	0.334	0.334	0.000	0.000	0.000
140	A	450	GLU	-1	-0.898	-0.961	11.430	-0.490	-0.490	0.000	0.000	0.000
141	A	451	CYS	0	-0.017	0.007	14.409	-0.001	-0.001	0.000	0.000	0.000
142	A	452	LEU	0	0.046	0.025	16.491	0.004	0.004	0.000	0.000	0.000
143	A	453	LYS	1	0.879	0.956	7.847	1.002	1.002	0.000	0.000	0.000
144	A	454	ARG	1	0.906	0.944	14.390	0.199	0.199	0.000	0.000	0.000
145	A	455	THR	0	0.035	0.015	16.733	0.024	0.024	0.000	0.000	0.000
146	A	456	LYS	1	0.929	0.971	15.142	0.386	0.386	0.000	0.000	0.000
147	A	457	LYS	1	0.876	0.934	11.647	0.459	0.459	0.000	0.000	0.000
148	A	458	GLN	0	-0.044	-0.024	17.712	0.022	0.022	0.000	0.000	0.000
149	A	459	TYR	0	0.009	0.020	21.105	0.024	0.024	0.000	0.000	0.000
150	A	460	PRO	0	-0.003	0.011	20.577	-0.004	-0.004	0.000	0.000	0.000
151	A	461	GLU	-1	-0.902	-0.952	22.137	-0.136	-0.136	0.000	0.000	0.000
152	A	462	VAL	0	-0.004	-0.004	24.702	0.009	0.009	0.000	0.000	0.000
153	A	463	LEU	0	-0.012	-0.012	19.238	-0.002	-0.002	0.000	0.000	0.000
154	A	464	LYS	1	0.950	0.992	20.991	0.155	0.155	0.000	0.000	0.000
155	A	465	ASN	0	-0.131	-0.096	17.627	-0.078	-0.078	0.000	0.000	0.000
156	A	466	TRP	0	0.021	0.018	12.881	0.016	0.016	0.000	0.000	0.000
157	A	467	TRP	0	0.001	-0.001	16.872	-0.042	-0.042	0.000	0.000	0.000
158	A	468	ILE	0	-0.066	-0.035	16.544	0.018	0.018	0.000	0.000	0.000
159	A	469	ASP	-1	-0.814	-0.878	17.969	-0.167	-0.167	0.000	0.000	0.000
160	A	470	LEU	0	-0.059	-0.039	19.159	0.007	0.007	0.000	0.000	0.000
161	A	471	ASP	-1	-0.790	-0.897	22.090	-0.093	-0.093	0.000	0.000	0.000
162	A	472	NME	0	-0.061	0.000	24.990	0.008	0.008	0.000	0.000	0.000
163	A	479	ACE	0	0.003	-0.041	22.898	-0.002	-0.002	0.000	0.000	0.000
164	A	480	ASN	0	-0.040	-0.046	23.880	0.003	0.003	0.000	0.000	0.000
165	A	481	SER	0	0.051	0.032	25.899	0.001	0.001	0.000	0.000	0.000
166	A	482	GLY	0	0.024	-0.001	25.721	0.001	0.001	0.000	0.000	0.000
167	A	483	ILE	0	-0.077	-0.012	20.691	-0.002	-0.002	0.000	0.000	0.000
168	A	484	LEU	0	0.070	0.039	22.703	0.006	0.006	0.000	0.000	0.000
169	A	485	LEU	0	-0.078	-0.048	20.822	-0.019	-0.019	0.000	0.000	0.000
170	A	486	HIS	0	0.006	-0.002	21.294	0.015	0.015	0.000	0.000	0.000
171	A	487	LEU	0	-0.061	-0.048	21.285	-0.029	-0.029	0.000	0.000	0.000
172	A	488	GLU	-1	-0.818	-0.909	22.109	-0.177	-0.177	0.000	0.000	0.000
173	A	489	TYR	0	-0.003	-0.038	23.219	-0.017	-0.017	0.000	0.000	0.000
174	A	490	ALA	0	-0.073	-0.028	24.236	0.000	0.000	0.000	0.000	0.000
175	A	491	ALA	0	0.043	0.005	25.882	0.008	0.008	0.000	0.000	0.000
176	A	492	ALA	0	-0.046	-0.014	28.668	0.006	0.006	0.000	0.000	0.000
177	A	493	TYR	0	-0.060	-0.037	28.706	0.008	0.008	0.000	0.000	0.000
178	A	494	SER	-1	-0.916	-0.936	30.156	-0.098	-0.098	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:311:ACE )