FMO DATABASE

FMODB ID: VR7J1

Calculation Name: 4CPC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4CPC

Chain ID: A

ChEMBL ID:

UniProt ID: Q8IZU3

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	143
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-835957.969599
FMO2-HF: Nuclear repulsion	773859.503974
FMO2-HF: Total energy	-62098.465624
FMO2-MP2: Total energy	-62275.878691

3D Structure Molmil

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:81:ILE)

Summations of interaction energy for fragment #1(A:81:ILE)

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.
-15.331	-10.852	0.221	-2.06	-2.639	0.009

Interaction energy analysis for fragmet #1(A:81:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.083 / q_NPA : 0.034

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	83	LYS	1	1.009	1.008	3.328	-7.106	-4.030	0.041	-1.543	-1.574	0.008
4	A	84	ALA	0	0.013	0.001	2.848	-3.236	-2.286	0.180	-0.355	-0.775	0.001
5	A	85	LEU	0	0.008	0.010	4.222	-1.476	-1.023	0.000	-0.162	-0.290	0.000
6	A	86	LEU	0	0.025	0.004	6.073	-0.351	-0.351	0.000	0.000	0.000	0.000
7	A	87	ALA	0	-0.011	0.005	7.851	-0.317	-0.317	0.000	0.000	0.000	0.000
8	A	88	LYS	1	0.956	0.977	8.471	-0.478	-0.478	0.000	0.000	0.000	0.000
9	A	89	ARG	1	0.977	0.994	10.190	-0.551	-0.551	0.000	0.000	0.000	0.000
10	A	90	LYS	1	1.037	1.025	12.159	-0.822	-0.822	0.000	0.000	0.000	0.000
11	A	91	ARG	1	0.952	0.977	13.033	-0.526	-0.526	0.000	0.000	0.000	0.000
12	A	92	LEU	0	-0.013	-0.012	13.512	-0.073	-0.073	0.000	0.000	0.000	0.000
13	A	93	GLU	-1	-0.858	-0.927	15.851	0.409	0.409	0.000	0.000	0.000	0.000
14	A	94	MET	0	-0.045	-0.025	17.854	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	95	TYR	0	0.024	0.013	19.064	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	96	THR	0	0.011	0.001	20.021	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	97	LYS	1	0.975	0.992	22.274	-0.296	-0.296	0.000	0.000	0.000	0.000
18	A	98	ALA	0	-0.001	-0.001	23.804	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	99	SER	0	0.017	0.003	24.271	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	100	LEU	0	0.026	0.020	25.709	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	101	LYS	1	0.958	0.991	28.196	-0.183	-0.183	0.000	0.000	0.000	0.000
22	A	102	THR	0	-0.011	-0.013	29.137	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	103	SER	0	-0.028	-0.032	30.115	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	104	ASN	0	-0.023	-0.022	31.457	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	105	GLN	0	-0.006	0.010	34.146	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	106	LYS	1	0.968	0.978	34.474	-0.094	-0.094	0.000	0.000	0.000	0.000
27	A	107	ILE	0	0.019	0.017	37.006	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	108	GLU	-1	-0.815	-0.916	38.584	0.078	0.078	0.000	0.000	0.000	0.000
29	A	109	HIS	0	0.022	0.016	40.194	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	110	VAL	0	-0.006	0.015	41.860	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	111	TRP	0	-0.024	-0.008	41.255	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	112	LYS	1	0.871	0.921	43.165	-0.080	-0.080	0.000	0.000	0.000	0.000
33	A	113	THR	0	-0.006	0.002	45.665	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	114	GLN	0	0.015	0.003	47.502	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	115	GLN	0	-0.087	-0.046	49.113	0.000	0.000	0.000	0.000	0.000	0.000
36	A	116	ASP	-1	-0.933	-0.962	50.505	0.052	0.052	0.000	0.000	0.000	0.000
37	A	117	GLN	0	0.035	0.001	51.080	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	118	ARG	1	0.921	0.968	50.406	-0.050	-0.050	0.000	0.000	0.000	0.000
39	A	119	GLN	0	-0.011	-0.003	52.949	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	120	LYS	1	0.878	0.929	56.394	-0.042	-0.042	0.000	0.000	0.000	0.000
41	A	121	LEU	0	0.023	0.019	58.138	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	122	ASN	0	0.003	-0.011	59.564	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	123	GLN	0	-0.025	0.006	57.913	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	124	GLU	-1	-0.804	-0.888	61.054	0.037	0.037	0.000	0.000	0.000	0.000
45	A	125	TYR	0	0.028	0.011	64.211	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	126	SER	0	-0.036	-0.031	65.007	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	127	GLN	0	-0.009	0.007	66.329	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	128	GLN	0	0.008	0.002	67.900	0.000	0.000	0.000	0.000	0.000	0.000
49	A	129	PHE	0	-0.005	-0.011	68.916	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	130	LEU	0	0.004	0.012	70.507	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	131	THR	0	-0.009	-0.010	72.387	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	132	LEU	0	-0.031	-0.015	74.456	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	133	PHE	0	-0.001	-0.013	72.817	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	134	GLN	0	0.004	0.022	76.160	0.000	0.000	0.000	0.000	0.000	0.000
55	A	135	GLN	0	-0.063	-0.052	78.537	0.000	0.000	0.000	0.000	0.000	0.000
56	A	136	TRP	0	-0.034	-0.017	79.866	0.000	0.000	0.000	0.000	0.000	0.000
57	A	137	ASP	-1	-0.866	-0.940	81.308	0.023	0.023	0.000	0.000	0.000	0.000
58	A	138	LEU	0	0.002	0.000	81.420	0.000	0.000	0.000	0.000	0.000	0.000
59	A	139	ASP	-1	-0.828	-0.902	84.716	0.020	0.020	0.000	0.000	0.000	0.000
60	A	140	MET	0	-0.029	-0.014	85.862	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	141	GLN	0	0.000	0.008	83.970	0.000	0.000	0.000	0.000	0.000	0.000
62	A	142	LYS	1	0.849	0.921	86.576	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	143	ALA	0	-0.023	-0.016	90.769	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	144	GLU	-1	-0.902	-0.939	90.876	0.019	0.019	0.000	0.000	0.000	0.000
65	A	145	GLU	-1	-0.852	-0.940	92.724	0.019	0.019	0.000	0.000	0.000	0.000
66	A	146	GLN	0	-0.115	-0.072	93.954	0.000	0.000	0.000	0.000	0.000	0.000
67	A	147	GLU	-1	-0.943	-0.963	96.018	0.017	0.017	0.000	0.000	0.000	0.000
68	A	148	GLU	-1	-0.941	-0.962	97.717	0.017	0.017	0.000	0.000	0.000	0.000
69	A	149	LYS	1	0.854	0.920	96.556	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	150	ILE	0	0.019	0.013	100.351	0.000	0.000	0.000	0.000	0.000	0.000
71	A	151	LEU	0	0.016	0.019	102.200	0.000	0.000	0.000	0.000	0.000	0.000
72	A	152	ASN	0	-0.022	-0.028	102.736	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	153	MET	0	0.007	-0.001	105.655	0.000	0.000	0.000	0.000	0.000	0.000
74	A	154	PHE	0	-0.006	0.012	107.247	0.000	0.000	0.000	0.000	0.000	0.000
75	A	155	ARG	1	0.960	0.975	104.608	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	156	GLN	0	-0.043	-0.014	109.813	0.000	0.000	0.000	0.000	0.000	0.000
77	A	157	GLN	0	0.050	0.014	111.922	0.000	0.000	0.000	0.000	0.000	0.000
78	A	158	GLN	0	-0.015	-0.003	112.540	0.000	0.000	0.000	0.000	0.000	0.000
79	A	159	LYS	1	0.950	0.969	113.037	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	160	ILE	0	0.024	0.018	115.616	0.000	0.000	0.000	0.000	0.000	0.000
81	A	161	LEU	0	0.033	0.026	116.353	0.000	0.000	0.000	0.000	0.000	0.000
82	A	162	GLN	0	-0.004	-0.004	116.423	0.000	0.000	0.000	0.000	0.000	0.000
83	A	163	GLN	0	0.005	0.003	120.477	0.000	0.000	0.000	0.000	0.000	0.000
84	A	164	SER	0	-0.009	-0.005	122.098	0.000	0.000	0.000	0.000	0.000	0.000
85	A	165	ARG	1	1.010	1.007	122.528	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	166	ILE	0	-0.027	-0.016	123.433	0.000	0.000	0.000	0.000	0.000	0.000
87	A	167	VAL	0	0.034	0.015	126.786	0.000	0.000	0.000	0.000	0.000	0.000
88	A	168	GLN	0	-0.004	-0.004	126.254	0.000	0.000	0.000	0.000	0.000	0.000
89	A	169	SER	0	-0.020	-0.012	128.690	0.000	0.000	0.000	0.000	0.000	0.000
90	A	170	GLN	0	-0.006	0.000	129.439	0.000	0.000	0.000	0.000	0.000	0.000
91	A	171	ARG	1	0.964	0.996	131.487	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	172	LEU	0	0.041	0.026	134.096	0.000	0.000	0.000	0.000	0.000	0.000
93	A	173	LYS	1	0.935	0.973	135.527	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	174	THR	0	-0.030	-0.032	136.547	0.000	0.000	0.000	0.000	0.000	0.000
95	A	175	ILE	0	0.017	0.005	137.398	0.000	0.000	0.000	0.000	0.000	0.000
96	A	176	LYS	1	0.865	0.921	140.035	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	177	GLN	0	0.007	-0.012	140.087	0.000	0.000	0.000	0.000	0.000	0.000
98	A	178	LEU	0	0.009	0.013	143.025	0.000	0.000	0.000	0.000	0.000	0.000
99	A	179	TYR	0	0.014	0.007	144.581	0.000	0.000	0.000	0.000	0.000	0.000
100	A	180	GLU	-1	-0.840	-0.913	144.714	0.007	0.007	0.000	0.000	0.000	0.000
101	A	181	GLN	0	-0.034	-0.009	147.142	0.000	0.000	0.000	0.000	0.000	0.000
102	A	182	PHE	0	-0.014	-0.001	148.970	0.000	0.000	0.000	0.000	0.000	0.000
103	A	183	ILE	0	0.028	0.011	150.528	0.000	0.000	0.000	0.000	0.000	0.000
104	A	184	LYS	1	0.966	0.986	150.254	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	185	SER	0	0.014	-0.002	153.256	0.000	0.000	0.000	0.000	0.000	0.000
106	A	186	MET	0	-0.028	-0.011	154.725	0.000	0.000	0.000	0.000	0.000	0.000
107	A	187	GLU	-1	-0.899	-0.943	155.606	0.006	0.006	0.000	0.000	0.000	0.000
108	A	188	GLU	-1	-0.984	-0.999	155.858	0.007	0.007	0.000	0.000	0.000	0.000
109	A	189	LEU	0	-0.020	-0.005	159.321	0.000	0.000	0.000	0.000	0.000	0.000
110	A	190	GLU	-1	-0.893	-0.945	161.131	0.006	0.006	0.000	0.000	0.000	0.000
111	A	191	LYS	1	0.872	0.942	159.298	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	192	ASN	0	-0.031	-0.003	163.934	0.000	0.000	0.000	0.000	0.000	0.000
113	A	193	HIS	0	0.038	-0.006	163.663	0.000	0.000	0.000	0.000	0.000	0.000
114	A	194	ASP	-1	-0.907	-0.937	167.037	0.005	0.005	0.000	0.000	0.000	0.000
115	A	195	ASN	0	-0.047	-0.041	168.030	0.000	0.000	0.000	0.000	0.000	0.000
116	A	196	LEU	0	-0.021	-0.009	168.124	0.000	0.000	0.000	0.000	0.000	0.000
117	A	197	LEU	0	-0.004	0.011	170.880	0.000	0.000	0.000	0.000	0.000	0.000
118	A	198	THR	0	0.003	-0.003	172.904	0.000	0.000	0.000	0.000	0.000	0.000
119	A	199	GLY	0	-0.025	-0.012	174.850	0.000	0.000	0.000	0.000	0.000	0.000
120	A	200	ALA	0	0.031	0.011	175.503	0.000	0.000	0.000	0.000	0.000	0.000
121	A	201	GLN	0	0.019	0.010	176.853	0.000	0.000	0.000	0.000	0.000	0.000
122	A	202	ASN	0	-0.030	-0.025	178.644	0.000	0.000	0.000	0.000	0.000	0.000
123	A	203	GLU	-1	-0.792	-0.865	180.222	0.005	0.005	0.000	0.000	0.000	0.000
124	A	204	PHE	0	0.072	0.039	180.847	0.000	0.000	0.000	0.000	0.000	0.000
125	A	205	LYS	1	0.876	0.926	180.136	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	206	LYS	1	0.806	0.879	183.533	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	207	GLU	-1	-0.906	-0.949	184.100	0.005	0.005	0.000	0.000	0.000	0.000
128	A	208	MET	0	-0.034	-0.013	185.742	0.000	0.000	0.000	0.000	0.000	0.000
129	A	209	ALA	0	-0.012	0.001	188.518	0.000	0.000	0.000	0.000	0.000	0.000
130	A	210	MET	0	-0.043	-0.031	190.591	0.000	0.000	0.000	0.000	0.000	0.000
131	A	211	LEU	0	0.010	0.017	190.372	0.000	0.000	0.000	0.000	0.000	0.000
132	A	212	GLN	0	0.020	-0.005	191.664	0.000	0.000	0.000	0.000	0.000	0.000
133	A	213	LYS	1	0.900	0.950	194.625	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	214	LYS	1	0.829	0.889	195.931	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	215	ILE	0	0.019	0.006	194.961	0.000	0.000	0.000	0.000	0.000	0.000
136	A	216	MET	0	0.004	0.025	198.844	0.000	0.000	0.000	0.000	0.000	0.000
137	A	217	MET	0	0.005	-0.002	200.731	0.000	0.000	0.000	0.000	0.000	0.000
138	A	218	GLU	-1	-0.852	-0.896	200.394	0.004	0.004	0.000	0.000	0.000	0.000
139	A	219	THR	0	-0.067	-0.042	202.432	0.000	0.000	0.000	0.000	0.000	0.000
140	A	220	GLN	0	-0.040	-0.003	204.289	0.000	0.000	0.000	0.000	0.000	0.000
141	A	221	GLN	0	-0.013	-0.007	206.549	0.000	0.000	0.000	0.000	0.000	0.000
142	A	222	GLN	0	-0.050	-0.028	207.625	0.000	0.000	0.000	0.000	0.000	0.000
143	A	223	GLU	-1	-0.959	-0.973	210.206	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:81:ILE)