FMO DATABASE

FMODB ID: 14Z8Z

Calculation Name: 4CPC-A-Xray372

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: 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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

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	-837425.291518
FMO2-HF: Nuclear repulsion	775326.469731
FMO2-HF: Total energy	-62098.821786
FMO2-MP2: Total energy	-62276.262714

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: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.
-14.409	-10.146	0.125	-1.846	-2.542	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 : 0.090 / q_NPA : 0.041

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	1.005	3.257	-7.176	-4.160	0.059	-1.472	-1.603	0.008
4	A	84	ALA	0	0.023	0.012	3.135	-2.601	-1.817	0.066	-0.206	-0.644	0.001
5	A	85	LEU	0	-0.005	0.007	3.969	-1.261	-0.798	0.000	-0.168	-0.295	0.000
6	A	86	LEU	0	0.030	0.006	5.831	-0.311	-0.311	0.000	0.000	0.000	0.000
7	A	87	ALA	0	-0.011	0.001	7.884	-0.292	-0.292	0.000	0.000	0.000	0.000
8	A	88	LYS	1	0.951	0.972	8.451	-0.432	-0.432	0.000	0.000	0.000	0.000
9	A	89	ARG	1	0.957	0.988	9.840	-0.601	-0.601	0.000	0.000	0.000	0.000
10	A	90	LYS	1	1.042	1.023	12.035	-0.811	-0.811	0.000	0.000	0.000	0.000
11	A	91	ARG	1	0.951	0.975	13.265	-0.479	-0.479	0.000	0.000	0.000	0.000
12	A	92	LEU	0	0.009	0.007	13.306	-0.069	-0.069	0.000	0.000	0.000	0.000
13	A	93	GLU	-1	-0.867	-0.928	15.512	0.438	0.438	0.000	0.000	0.000	0.000
14	A	94	MET	0	-0.033	-0.026	17.924	-0.046	-0.046	0.000	0.000	0.000	0.000
15	A	95	TYR	0	0.023	0.019	19.115	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	96	THR	0	0.019	0.004	19.798	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	97	LYS	1	0.961	0.978	22.219	-0.303	-0.303	0.000	0.000	0.000	0.000
18	A	98	ALA	0	0.001	0.001	23.777	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	99	SER	0	0.016	0.007	24.321	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	100	LEU	0	0.023	0.022	25.344	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	101	LYS	1	0.965	0.994	28.273	-0.180	-0.180	0.000	0.000	0.000	0.000
22	A	102	THR	0	-0.013	-0.020	29.049	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	103	SER	0	-0.038	-0.033	30.015	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	104	ASN	0	-0.019	-0.024	31.362	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	105	GLN	0	-0.006	0.005	34.282	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	106	LYS	1	0.961	0.977	34.009	-0.093	-0.093	0.000	0.000	0.000	0.000
27	A	107	ILE	0	0.008	0.014	36.581	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	108	GLU	-1	-0.794	-0.900	38.657	0.077	0.077	0.000	0.000	0.000	0.000
29	A	109	HIS	0	0.031	0.022	40.264	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	110	VAL	0	0.003	0.020	41.901	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	111	TRP	0	-0.020	-0.005	41.026	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	112	LYS	1	0.861	0.910	43.471	-0.079	-0.079	0.000	0.000	0.000	0.000
33	A	113	THR	0	0.001	-0.003	45.607	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	114	GLN	0	0.017	0.008	47.062	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	115	GLN	0	-0.110	-0.056	48.876	0.000	0.000	0.000	0.000	0.000	0.000
36	A	116	ASP	-1	-0.912	-0.956	50.524	0.050	0.050	0.000	0.000	0.000	0.000
37	A	117	GLN	0	0.023	0.005	51.151	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	118	ARG	1	0.913	0.950	49.800	-0.050	-0.050	0.000	0.000	0.000	0.000
39	A	119	GLN	0	-0.006	0.005	52.544	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	120	LYS	1	0.857	0.908	56.351	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	121	LEU	0	0.027	0.021	58.142	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	122	ASN	0	0.008	-0.006	59.182	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	123	GLN	0	-0.018	0.009	57.705	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	124	GLU	-1	-0.796	-0.876	61.095	0.036	0.036	0.000	0.000	0.000	0.000
45	A	125	TYR	0	0.039	0.014	64.297	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	126	SER	0	-0.038	-0.028	65.015	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	127	GLN	0	-0.012	0.001	66.238	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	128	GLN	0	-0.005	0.005	67.998	0.000	0.000	0.000	0.000	0.000	0.000
49	A	129	PHE	0	0.001	-0.007	68.652	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	130	LEU	0	0.010	0.014	70.482	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	131	THR	0	-0.014	-0.019	72.198	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	132	LEU	0	-0.030	-0.015	74.254	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	133	PHE	0	-0.017	-0.020	72.929	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	134	GLN	0	0.012	0.017	76.413	0.000	0.000	0.000	0.000	0.000	0.000
55	A	135	GLN	0	-0.070	-0.046	78.541	0.000	0.000	0.000	0.000	0.000	0.000
56	A	136	TRP	0	-0.015	-0.009	79.912	0.000	0.000	0.000	0.000	0.000	0.000
57	A	137	ASP	-1	-0.861	-0.927	81.359	0.023	0.023	0.000	0.000	0.000	0.000
58	A	138	LEU	0	0.015	0.002	81.242	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	139	ASP	-1	-0.826	-0.891	84.614	0.020	0.020	0.000	0.000	0.000	0.000
60	A	140	MET	0	-0.044	-0.022	85.843	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	141	GLN	0	-0.007	-0.007	83.816	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	142	LYS	1	0.837	0.917	86.045	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	143	ALA	0	-0.003	-0.002	90.767	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	144	GLU	-1	-0.904	-0.944	90.615	0.019	0.019	0.000	0.000	0.000	0.000
65	A	145	GLU	-1	-0.857	-0.918	92.777	0.018	0.018	0.000	0.000	0.000	0.000
66	A	146	GLN	0	-0.074	-0.036	93.825	0.000	0.000	0.000	0.000	0.000	0.000
67	A	147	GLU	-1	-0.935	-0.974	96.103	0.016	0.016	0.000	0.000	0.000	0.000
68	A	148	GLU	-1	-0.892	-0.932	97.879	0.016	0.016	0.000	0.000	0.000	0.000
69	A	149	LYS	1	0.848	0.894	96.572	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	150	ILE	0	0.006	0.009	100.003	0.000	0.000	0.000	0.000	0.000	0.000
71	A	151	LEU	0	0.003	0.008	102.379	0.000	0.000	0.000	0.000	0.000	0.000
72	A	152	ASN	0	-0.040	-0.032	102.385	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	153	MET	0	0.008	0.007	105.031	0.000	0.000	0.000	0.000	0.000	0.000
74	A	154	PHE	0	-0.004	0.003	107.034	0.000	0.000	0.000	0.000	0.000	0.000
75	A	155	ARG	1	0.892	0.932	103.919	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	156	GLN	0	-0.045	-0.011	109.628	0.000	0.000	0.000	0.000	0.000	0.000
77	A	157	GLN	0	0.061	0.013	111.776	0.000	0.000	0.000	0.000	0.000	0.000
78	A	158	GLN	0	-0.026	-0.016	112.266	0.000	0.000	0.000	0.000	0.000	0.000
79	A	159	LYS	1	0.949	0.973	112.615	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	160	ILE	0	0.030	0.028	115.580	0.000	0.000	0.000	0.000	0.000	0.000
81	A	161	LEU	0	0.041	0.030	116.591	0.000	0.000	0.000	0.000	0.000	0.000
82	A	162	GLN	0	0.017	0.017	116.539	0.000	0.000	0.000	0.000	0.000	0.000
83	A	163	GLN	0	-0.002	-0.002	120.353	0.000	0.000	0.000	0.000	0.000	0.000
84	A	164	SER	0	-0.014	-0.019	122.017	0.000	0.000	0.000	0.000	0.000	0.000
85	A	165	ARG	1	1.008	1.014	122.891	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	166	ILE	0	-0.022	0.004	123.474	0.000	0.000	0.000	0.000	0.000	0.000
87	A	167	VAL	0	0.052	0.019	126.632	0.000	0.000	0.000	0.000	0.000	0.000
88	A	168	GLN	0	-0.020	-0.017	125.847	0.000	0.000	0.000	0.000	0.000	0.000
89	A	169	SER	0	-0.041	-0.034	128.472	0.000	0.000	0.000	0.000	0.000	0.000
90	A	170	GLN	0	-0.007	-0.012	129.585	0.000	0.000	0.000	0.000	0.000	0.000
91	A	171	ARG	1	0.948	0.994	131.256	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	172	LEU	0	0.052	0.032	134.046	0.000	0.000	0.000	0.000	0.000	0.000
93	A	173	LYS	1	0.912	0.950	135.421	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	174	THR	0	-0.028	-0.028	136.407	0.000	0.000	0.000	0.000	0.000	0.000
95	A	175	ILE	0	0.010	0.000	137.167	0.000	0.000	0.000	0.000	0.000	0.000
96	A	176	LYS	1	0.809	0.891	139.970	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	177	GLN	0	0.039	0.017	140.238	0.000	0.000	0.000	0.000	0.000	0.000
98	A	178	LEU	0	0.022	0.020	142.947	0.000	0.000	0.000	0.000	0.000	0.000
99	A	179	TYR	0	0.022	0.012	144.528	0.000	0.000	0.000	0.000	0.000	0.000
100	A	180	GLU	-1	-0.794	-0.891	144.589	0.008	0.008	0.000	0.000	0.000	0.000
101	A	181	GLN	0	-0.046	-0.015	147.253	0.000	0.000	0.000	0.000	0.000	0.000
102	A	182	PHE	0	-0.011	-0.005	148.826	0.000	0.000	0.000	0.000	0.000	0.000
103	A	183	ILE	0	0.026	0.009	150.307	0.000	0.000	0.000	0.000	0.000	0.000
104	A	184	LYS	1	0.964	0.991	150.664	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	185	SER	0	0.001	-0.027	153.247	0.000	0.000	0.000	0.000	0.000	0.000
106	A	186	MET	0	-0.045	-0.011	154.552	0.000	0.000	0.000	0.000	0.000	0.000
107	A	187	GLU	-1	-0.846	-0.918	155.621	0.006	0.006	0.000	0.000	0.000	0.000
108	A	188	GLU	-1	-0.960	-0.977	155.433	0.007	0.007	0.000	0.000	0.000	0.000
109	A	189	LEU	0	-0.012	0.001	159.076	0.000	0.000	0.000	0.000	0.000	0.000
110	A	190	GLU	-1	-0.890	-0.947	160.945	0.006	0.006	0.000	0.000	0.000	0.000
111	A	191	LYS	1	0.818	0.904	158.872	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	192	ASN	0	-0.041	-0.008	163.651	0.000	0.000	0.000	0.000	0.000	0.000
113	A	193	HIS	0	0.033	-0.001	163.407	0.000	0.000	0.000	0.000	0.000	0.000
114	A	194	ASP	-1	-0.907	-0.939	166.936	0.005	0.005	0.000	0.000	0.000	0.000
115	A	195	ASN	0	-0.023	-0.016	167.897	0.000	0.000	0.000	0.000	0.000	0.000
116	A	196	LEU	0	-0.008	-0.003	168.030	0.000	0.000	0.000	0.000	0.000	0.000
117	A	197	LEU	0	-0.012	0.002	170.829	0.000	0.000	0.000	0.000	0.000	0.000
118	A	198	THR	0	-0.007	-0.011	172.678	0.000	0.000	0.000	0.000	0.000	0.000
119	A	199	GLY	0	-0.022	-0.012	174.457	0.000	0.000	0.000	0.000	0.000	0.000
120	A	200	ALA	0	0.023	0.005	175.476	0.000	0.000	0.000	0.000	0.000	0.000
121	A	201	GLN	0	0.031	0.013	176.770	0.000	0.000	0.000	0.000	0.000	0.000
122	A	202	ASN	0	-0.019	-0.016	178.549	0.000	0.000	0.000	0.000	0.000	0.000
123	A	203	GLU	-1	-0.798	-0.874	180.014	0.005	0.005	0.000	0.000	0.000	0.000
124	A	204	PHE	0	0.043	0.025	180.972	0.000	0.000	0.000	0.000	0.000	0.000
125	A	205	LYS	1	0.874	0.928	179.927	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	206	LYS	1	0.783	0.881	183.100	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	207	GLU	-1	-0.881	-0.940	183.890	0.005	0.005	0.000	0.000	0.000	0.000
128	A	208	MET	0	-0.022	-0.008	185.782	0.000	0.000	0.000	0.000	0.000	0.000
129	A	209	ALA	0	0.004	0.004	188.542	0.000	0.000	0.000	0.000	0.000	0.000
130	A	210	MET	0	-0.051	-0.033	190.440	0.000	0.000	0.000	0.000	0.000	0.000
131	A	211	LEU	0	0.004	0.015	190.363	0.000	0.000	0.000	0.000	0.000	0.000
132	A	212	GLN	0	0.024	0.002	191.583	0.000	0.000	0.000	0.000	0.000	0.000
133	A	213	LYS	1	0.896	0.944	194.652	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	214	LYS	1	0.820	0.887	195.958	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	215	ILE	0	0.028	0.008	194.779	0.000	0.000	0.000	0.000	0.000	0.000
136	A	216	MET	0	0.003	0.023	198.709	0.000	0.000	0.000	0.000	0.000	0.000
137	A	217	MET	0	0.012	0.002	200.646	0.000	0.000	0.000	0.000	0.000	0.000
138	A	218	GLU	-1	-0.856	-0.897	200.254	0.004	0.004	0.000	0.000	0.000	0.000
139	A	219	THR	0	-0.078	-0.050	202.260	0.000	0.000	0.000	0.000	0.000	0.000
140	A	220	GLN	0	-0.029	0.001	203.970	0.000	0.000	0.000	0.000	0.000	0.000
141	A	221	GLN	0	-0.040	-0.025	206.327	0.000	0.000	0.000	0.000	0.000	0.000
142	A	222	GLN	0	-0.031	-0.013	207.191	0.000	0.000	0.000	0.000	0.000	0.000
143	A	223	GLU	-1	-0.956	-0.972	210.450	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)