FMO DATABASE

FMODB ID: Q188Y

Calculation Name: 4CPC-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CPC

Chain ID: A

ChEMBL ID:

UniProt ID: Q8IZU3

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:

Apendix: None

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	145
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-837153.115494
FMO2-HF: Nuclear repulsion	774885.027156
FMO2-HF: Total energy	-62268.088337
FMO2-MP2: Total energy	-62446.022957

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:80:ACE )

Summations of interaction energy for fragment #1(A:80: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.
-0.16	0.93	0.016	-0.425	-0.683	0

Interaction energy analysis for fragmet #1(A:80:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.002

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	82	ASN	0	0.082	0.033	3.868	1.009	1.756	-0.004	-0.313	-0.430
4	A	83	LYS	1	0.987	1.000	3.566	-1.498	-1.200	0.020	-0.099	-0.220
5	A	84	ALA	0	0.016	0.006	4.680	-0.105	-0.060	0.000	-0.013	-0.033
6	A	85	LEU	0	0.012	0.010	6.300	0.130	0.130	0.000	0.000	0.000
7	A	86	LEU	0	0.025	0.002	8.460	0.062	0.062	0.000	0.000	0.000
8	A	87	ALA	0	-0.008	0.007	8.913	0.011	0.011	0.000	0.000	0.000
9	A	88	LYS	1	0.954	0.977	10.492	0.278	0.278	0.000	0.000	0.000
10	A	89	ARG	1	0.980	0.993	12.477	0.088	0.088	0.000	0.000	0.000
11	A	90	LYS	1	1.041	1.025	13.762	-0.174	-0.174	0.000	0.000	0.000
12	A	91	ARG	1	0.960	0.982	14.669	0.081	0.081	0.000	0.000	0.000
13	A	92	LEU	0	-0.012	-0.015	16.449	-0.003	-0.003	0.000	0.000	0.000
14	A	93	GLU	-1	-0.871	-0.936	18.245	0.025	0.025	0.000	0.000	0.000
15	A	94	MET	0	-0.055	-0.026	18.729	0.005	0.005	0.000	0.000	0.000
16	A	95	TYR	0	0.011	0.006	20.764	0.000	0.000	0.000	0.000	0.000
17	A	96	THR	0	0.022	0.010	22.582	-0.003	-0.003	0.000	0.000	0.000
18	A	97	LYS	1	0.979	0.994	24.053	-0.046	-0.046	0.000	0.000	0.000
19	A	98	ALA	0	-0.012	-0.006	25.317	0.001	0.001	0.000	0.000	0.000
20	A	99	SER	0	0.019	0.003	26.427	-0.002	-0.002	0.000	0.000	0.000
21	A	100	LEU	0	0.025	0.008	27.906	0.000	0.000	0.000	0.000	0.000
22	A	101	LYS	1	0.933	0.974	29.887	-0.027	-0.027	0.000	0.000	0.000
23	A	102	THR	0	-0.009	-0.010	30.738	0.001	0.001	0.000	0.000	0.000
24	A	103	SER	0	-0.014	-0.015	32.569	-0.001	-0.001	0.000	0.000	0.000
25	A	104	ASN	0	-0.001	-0.003	33.400	-0.002	-0.002	0.000	0.000	0.000
26	A	105	GLN	0	-0.017	0.005	35.828	-0.001	-0.001	0.000	0.000	0.000
27	A	106	LYS	1	0.976	0.979	36.686	0.007	0.007	0.000	0.000	0.000
28	A	107	ILE	0	0.019	0.018	39.260	-0.001	-0.001	0.000	0.000	0.000
29	A	108	GLU	-1	-0.924	-0.977	40.249	0.008	0.008	0.000	0.000	0.000
30	A	109	HIS	0	0.018	0.010	41.870	0.001	0.001	0.000	0.000	0.000
31	A	110	VAL	0	-0.007	0.016	43.787	0.000	0.000	0.000	0.000	0.000
32	A	111	TRP	0	0.016	0.012	43.396	0.000	0.000	0.000	0.000	0.000
33	A	112	LYS	1	0.950	0.971	45.342	-0.009	-0.009	0.000	0.000	0.000
34	A	113	THR	0	-0.005	0.003	47.348	0.000	0.000	0.000	0.000	0.000
35	A	114	GLN	0	-0.004	-0.010	49.779	0.000	0.000	0.000	0.000	0.000
36	A	115	GLN	0	-0.067	-0.029	50.200	0.000	0.000	0.000	0.000	0.000
37	A	116	ASP	-1	-0.943	-0.967	51.930	0.005	0.005	0.000	0.000	0.000
38	A	117	GLN	0	0.032	-0.001	53.275	0.000	0.000	0.000	0.000	0.000
39	A	118	ARG	1	0.946	0.980	52.714	-0.002	-0.002	0.000	0.000	0.000
40	A	119	GLN	0	-0.023	-0.020	54.704	0.000	0.000	0.000	0.000	0.000
41	A	120	LYS	1	0.985	1.005	57.631	-0.002	-0.002	0.000	0.000	0.000
42	A	121	LEU	0	0.032	0.023	59.555	0.000	0.000	0.000	0.000	0.000
43	A	122	ASN	0	0.003	-0.011	61.559	0.000	0.000	0.000	0.000	0.000
44	A	123	GLN	0	-0.040	-0.013	59.301	0.000	0.000	0.000	0.000	0.000
45	A	124	GLU	-1	-0.898	-0.953	62.727	0.002	0.002	0.000	0.000	0.000
46	A	125	TYR	0	0.019	0.006	65.621	0.000	0.000	0.000	0.000	0.000
47	A	126	SER	0	-0.030	-0.018	66.585	0.000	0.000	0.000	0.000	0.000
48	A	127	GLN	0	-0.016	0.004	67.449	0.000	0.000	0.000	0.000	0.000
49	A	128	GLN	0	0.015	-0.001	69.486	0.000	0.000	0.000	0.000	0.000
50	A	129	PHE	0	-0.015	-0.015	70.808	0.000	0.000	0.000	0.000	0.000
51	A	130	LEU	0	-0.005	0.008	71.498	0.000	0.000	0.000	0.000	0.000
52	A	131	THR	0	0.007	0.004	73.674	0.000	0.000	0.000	0.000	0.000
53	A	132	LEU	0	-0.040	-0.018	76.003	0.000	0.000	0.000	0.000	0.000
54	A	133	PHE	0	-0.001	-0.015	74.306	0.000	0.000	0.000	0.000	0.000
55	A	134	GLN	0	0.026	0.028	76.899	0.000	0.000	0.000	0.000	0.000
56	A	135	GLN	0	-0.061	-0.032	79.627	0.000	0.000	0.000	0.000	0.000
57	A	136	TRP	0	-0.026	-0.015	81.404	0.000	0.000	0.000	0.000	0.000
58	A	137	ASP	-1	-0.899	-0.960	82.194	0.004	0.004	0.000	0.000	0.000
59	A	138	LEU	0	-0.019	-0.009	82.442	0.000	0.000	0.000	0.000	0.000
60	A	139	ASP	-1	-0.935	-0.974	85.743	0.002	0.002	0.000	0.000	0.000
61	A	140	MET	0	-0.044	-0.023	87.033	0.000	0.000	0.000	0.000	0.000
62	A	141	GLN	0	0.041	0.030	86.283	0.000	0.000	0.000	0.000	0.000
63	A	142	LYS	1	0.965	0.980	88.728	-0.003	-0.003	0.000	0.000	0.000
64	A	143	ALA	0	-0.021	-0.013	91.909	0.000	0.000	0.000	0.000	0.000
65	A	144	GLU	-1	-0.906	-0.940	92.200	0.003	0.003	0.000	0.000	0.000
66	A	145	GLU	-1	-0.917	-0.959	92.422	0.003	0.003	0.000	0.000	0.000
67	A	146	GLN	0	-0.107	-0.075	95.380	0.000	0.000	0.000	0.000	0.000
68	A	147	GLU	-1	-0.945	-0.965	96.800	0.002	0.002	0.000	0.000	0.000
69	A	148	GLU	-1	-0.930	-0.953	97.877	0.003	0.003	0.000	0.000	0.000
70	A	149	LYS	1	0.902	0.939	99.894	-0.003	-0.003	0.000	0.000	0.000
71	A	150	ILE	0	0.012	0.007	101.619	0.000	0.000	0.000	0.000	0.000
72	A	151	LEU	0	0.016	0.020	103.245	0.000	0.000	0.000	0.000	0.000
73	A	152	ASN	0	-0.024	-0.021	103.359	0.000	0.000	0.000	0.000	0.000
74	A	153	MET	0	0.002	-0.012	106.728	0.000	0.000	0.000	0.000	0.000
75	A	154	PHE	0	-0.003	0.015	108.308	0.000	0.000	0.000	0.000	0.000
76	A	155	ARG	1	0.972	0.977	106.150	-0.003	-0.003	0.000	0.000	0.000
77	A	156	GLN	0	-0.051	-0.018	110.696	0.000	0.000	0.000	0.000	0.000
78	A	157	GLN	0	0.044	0.013	112.944	0.000	0.000	0.000	0.000	0.000
79	A	158	GLN	0	0.009	0.011	113.491	0.000	0.000	0.000	0.000	0.000
80	A	159	LYS	1	0.949	0.969	113.767	-0.003	-0.003	0.000	0.000	0.000
81	A	160	ILE	0	0.020	0.013	116.549	0.000	0.000	0.000	0.000	0.000
82	A	161	LEU	0	0.040	0.030	117.616	0.000	0.000	0.000	0.000	0.000
83	A	162	GLN	0	-0.013	-0.015	117.882	0.000	0.000	0.000	0.000	0.000
84	A	163	GLN	0	0.014	0.001	121.598	0.000	0.000	0.000	0.000	0.000
85	A	164	SER	0	-0.026	-0.004	123.361	0.000	0.000	0.000	0.000	0.000
86	A	165	ARG	1	0.996	1.003	123.483	-0.002	-0.002	0.000	0.000	0.000
87	A	166	ILE	0	-0.039	-0.026	124.335	0.000	0.000	0.000	0.000	0.000
88	A	167	VAL	0	0.045	0.021	127.875	0.000	0.000	0.000	0.000	0.000
89	A	168	GLN	0	-0.003	-0.005	127.821	0.000	0.000	0.000	0.000	0.000
90	A	169	SER	0	-0.001	0.001	130.450	0.000	0.000	0.000	0.000	0.000
91	A	170	GLN	0	-0.003	0.001	130.272	0.000	0.000	0.000	0.000	0.000
92	A	171	ARG	1	0.949	0.981	132.845	-0.001	-0.001	0.000	0.000	0.000
93	A	172	LEU	0	0.041	0.028	135.278	0.000	0.000	0.000	0.000	0.000
94	A	173	LYS	1	0.945	0.972	136.588	-0.002	-0.002	0.000	0.000	0.000
95	A	174	THR	0	-0.007	-0.010	137.781	0.000	0.000	0.000	0.000	0.000
96	A	175	ILE	0	0.017	0.006	138.622	0.000	0.000	0.000	0.000	0.000
97	A	176	LYS	1	0.927	0.974	141.221	-0.001	-0.001	0.000	0.000	0.000
98	A	177	GLN	0	0.010	-0.005	141.200	0.000	0.000	0.000	0.000	0.000
99	A	178	LEU	0	0.010	0.013	144.118	0.000	0.000	0.000	0.000	0.000
100	A	179	TYR	0	0.004	0.004	145.740	0.000	0.000	0.000	0.000	0.000
101	A	180	GLU	-1	-0.895	-0.964	146.054	0.001	0.001	0.000	0.000	0.000
102	A	181	GLN	0	-0.023	-0.015	147.776	0.000	0.000	0.000	0.000	0.000
103	A	182	PHE	0	-0.040	-0.005	150.076	0.000	0.000	0.000	0.000	0.000
104	A	183	ILE	0	0.031	0.010	151.740	0.000	0.000	0.000	0.000	0.000
105	A	184	LYS	1	0.987	0.989	150.963	-0.001	-0.001	0.000	0.000	0.000
106	A	185	SER	0	-0.004	-0.005	153.895	0.000	0.000	0.000	0.000	0.000
107	A	186	MET	0	-0.036	-0.018	155.725	0.000	0.000	0.000	0.000	0.000
108	A	187	GLU	-1	-0.916	-0.954	157.089	0.001	0.001	0.000	0.000	0.000
109	A	188	GLU	-1	-1.026	-1.015	157.095	0.001	0.001	0.000	0.000	0.000
110	A	189	LEU	0	-0.028	-0.015	160.371	0.000	0.000	0.000	0.000	0.000
111	A	190	GLU	-1	-0.897	-0.945	162.229	0.001	0.001	0.000	0.000	0.000
112	A	191	LYS	1	0.933	0.972	160.515	-0.001	-0.001	0.000	0.000	0.000
113	A	192	ASN	0	-0.041	-0.012	164.960	0.000	0.000	0.000	0.000	0.000
114	A	193	HIS	0	0.020	-0.010	164.596	0.000	0.000	0.000	0.000	0.000
115	A	194	ASP	-1	-0.897	-0.939	168.131	0.001	0.001	0.000	0.000	0.000
116	A	195	ASN	0	-0.019	-0.014	169.153	0.000	0.000	0.000	0.000	0.000
117	A	196	LEU	0	-0.028	-0.015	169.030	0.000	0.000	0.000	0.000	0.000
118	A	197	LEU	0	0.002	0.016	171.985	0.000	0.000	0.000	0.000	0.000
119	A	198	THR	0	0.001	-0.006	173.993	0.000	0.000	0.000	0.000	0.000
120	A	199	GLY	0	-0.029	-0.012	175.880	0.000	0.000	0.000	0.000	0.000
121	A	200	ALA	0	0.036	0.014	176.559	0.000	0.000	0.000	0.000	0.000
122	A	201	GLN	0	0.003	0.003	178.014	0.000	0.000	0.000	0.000	0.000
123	A	202	ASN	0	-0.066	-0.052	179.767	0.000	0.000	0.000	0.000	0.000
124	A	203	GLU	-1	-0.895	-0.940	181.548	0.001	0.001	0.000	0.000	0.000
125	A	204	PHE	0	0.066	0.040	181.909	0.000	0.000	0.000	0.000	0.000
126	A	205	LYS	1	0.920	0.946	181.765	-0.001	-0.001	0.000	0.000	0.000
127	A	206	LYS	1	0.898	0.958	184.442	-0.001	-0.001	0.000	0.000	0.000
128	A	207	GLU	-1	-0.891	-0.945	185.017	0.001	0.001	0.000	0.000	0.000
129	A	208	MET	0	-0.039	-0.015	186.966	0.000	0.000	0.000	0.000	0.000
130	A	209	ALA	0	-0.005	0.004	189.673	0.000	0.000	0.000	0.000	0.000
131	A	210	MET	0	-0.043	-0.031	191.681	0.000	0.000	0.000	0.000	0.000
132	A	211	LEU	0	0.007	0.016	191.464	0.000	0.000	0.000	0.000	0.000
133	A	212	GLN	0	0.021	-0.008	192.977	0.000	0.000	0.000	0.000	0.000
134	A	213	LYS	1	0.949	0.987	195.812	-0.001	-0.001	0.000	0.000	0.000
135	A	214	LYS	1	0.882	0.949	197.153	-0.001	-0.001	0.000	0.000	0.000
136	A	215	ILE	0	0.006	-0.002	196.144	0.000	0.000	0.000	0.000	0.000
137	A	216	MET	0	0.017	0.026	199.903	0.000	0.000	0.000	0.000	0.000
138	A	217	MET	0	-0.042	-0.032	201.867	0.000	0.000	0.000	0.000	0.000
139	A	218	GLU	-1	-0.909	-0.955	201.692	0.001	0.001	0.000	0.000	0.000
140	A	219	THR	0	-0.075	-0.041	203.684	0.000	0.000	0.000	0.000	0.000
141	A	220	GLN	0	-0.039	-0.006	205.830	0.000	0.000	0.000	0.000	0.000
142	A	221	GLN	0	-0.018	-0.008	207.750	0.000	0.000	0.000	0.000	0.000
143	A	222	GLN	0	-0.027	-0.022	208.885	0.000	0.000	0.000	0.000	0.000
144	A	223	GLU	-1	-0.948	-0.976	211.063	0.001	0.001	0.000	0.000	0.000
145	A	224	NME	0	-0.018	0.001	214.480	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:80:ACE )