FMO DATABASE

FMODB ID: YYLJ2

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	OptH
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	-834048.511239
FMO2-HF: Nuclear repulsion	771951.284234
FMO2-HF: Total energy	-62097.227005
FMO2-MP2: Total energy	-62274.630648

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.
-15.723	-11.221	0.224	-2.079	-2.646	0.012

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 : 0.088 / q_NPA : 0.038

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	0.998	1.006	3.328	-7.563	-4.480	0.044	-1.557	-1.570	0.010
4	A	84	ALA	0	0.012	0.002	2.856	-3.287	-2.328	0.181	-0.357	-0.782	0.001
5	A	85	LEU	0	0.010	0.009	4.174	-1.457	-0.997	-0.001	-0.165	-0.294	0.001
6	A	86	LEU	0	0.024	0.002	6.085	-0.355	-0.355	0.000	0.000	0.000	0.000
7	A	87	ALA	0	-0.006	0.008	7.824	-0.324	-0.324	0.000	0.000	0.000	0.000
8	A	88	LYS	1	0.952	0.976	8.436	-0.431	-0.431	0.000	0.000	0.000	0.000
9	A	89	ARG	1	0.980	0.993	9.980	-0.530	-0.530	0.000	0.000	0.000	0.000
10	A	90	LYS	1	1.040	1.025	12.125	-0.826	-0.826	0.000	0.000	0.000	0.000
11	A	91	ARG	1	0.960	0.982	12.707	-0.494	-0.494	0.000	0.000	0.000	0.000
12	A	92	LEU	0	-0.012	-0.016	13.655	-0.071	-0.071	0.000	0.000	0.000	0.000
13	A	93	GLU	-1	-0.873	-0.937	16.132	0.388	0.388	0.000	0.000	0.000	0.000
14	A	94	MET	0	-0.053	-0.025	17.793	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	95	TYR	0	0.009	0.005	19.032	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	96	THR	0	0.023	0.010	20.105	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	97	LYS	1	0.978	0.993	22.240	-0.284	-0.284	0.000	0.000	0.000	0.000
18	A	98	ALA	0	-0.010	-0.005	23.770	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	99	SER	0	0.018	0.002	24.335	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	100	LEU	0	0.025	0.008	25.759	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	101	LYS	1	0.932	0.973	28.162	-0.182	-0.182	0.000	0.000	0.000	0.000
22	A	102	THR	0	-0.006	-0.009	29.161	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	103	SER	0	-0.015	-0.015	30.296	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	104	ASN	0	-0.001	-0.002	31.469	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	105	GLN	0	-0.016	0.005	34.112	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	106	LYS	1	0.977	0.980	34.574	-0.088	-0.088	0.000	0.000	0.000	0.000
27	A	107	ILE	0	0.019	0.018	37.113	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	108	GLU	-1	-0.925	-0.977	38.550	0.078	0.078	0.000	0.000	0.000	0.000
29	A	109	HIS	0	0.019	0.010	40.154	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	110	VAL	0	-0.007	0.016	41.989	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	111	TRP	0	0.015	0.011	41.350	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	112	LYS	1	0.949	0.971	44.008	-0.075	-0.075	0.000	0.000	0.000	0.000
33	A	113	THR	0	-0.003	0.004	45.650	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	114	GLN	0	-0.003	-0.010	47.703	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	115	GLN	0	-0.069	-0.030	48.763	0.000	0.000	0.000	0.000	0.000	0.000
36	A	116	ASP	-1	-0.942	-0.967	50.471	0.050	0.050	0.000	0.000	0.000	0.000
37	A	117	GLN	0	0.033	-0.001	51.368	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	118	ARG	1	0.945	0.980	50.845	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	119	GLN	0	-0.024	-0.020	53.502	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	120	LYS	1	0.987	1.006	56.193	-0.042	-0.042	0.000	0.000	0.000	0.000
41	A	121	LEU	0	0.032	0.022	58.106	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	122	ASN	0	0.002	-0.012	59.952	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	123	GLN	0	-0.038	-0.013	58.230	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	124	GLU	-1	-0.899	-0.953	61.225	0.035	0.035	0.000	0.000	0.000	0.000
45	A	125	TYR	0	0.019	0.006	64.118	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	126	SER	0	-0.030	-0.018	65.160	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	127	GLN	0	-0.015	0.004	66.303	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	128	GLN	0	0.013	-0.002	67.896	0.000	0.000	0.000	0.000	0.000	0.000
49	A	129	PHE	0	-0.016	-0.015	69.075	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	130	LEU	0	-0.003	0.009	70.479	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	131	THR	0	0.007	0.004	72.452	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	132	LEU	0	-0.041	-0.019	74.765	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	133	PHE	0	-0.002	-0.015	72.884	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	134	GLN	0	0.027	0.029	75.906	0.000	0.000	0.000	0.000	0.000	0.000
55	A	135	GLN	0	-0.063	-0.033	78.505	0.000	0.000	0.000	0.000	0.000	0.000
56	A	136	TRP	0	-0.026	-0.015	79.846	0.000	0.000	0.000	0.000	0.000	0.000
57	A	137	ASP	-1	-0.899	-0.960	81.066	0.023	0.023	0.000	0.000	0.000	0.000
58	A	138	LEU	0	-0.020	-0.009	81.499	0.000	0.000	0.000	0.000	0.000	0.000
59	A	139	ASP	-1	-0.933	-0.973	84.684	0.020	0.020	0.000	0.000	0.000	0.000
60	A	140	MET	0	-0.044	-0.023	85.737	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	141	GLN	0	0.039	0.029	85.479	0.000	0.000	0.000	0.000	0.000	0.000
62	A	142	LYS	1	0.966	0.980	87.614	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	143	ALA	0	-0.022	-0.013	90.736	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	144	GLU	-1	-0.906	-0.940	91.204	0.019	0.019	0.000	0.000	0.000	0.000
65	A	145	GLU	-1	-0.916	-0.959	91.585	0.019	0.019	0.000	0.000	0.000	0.000
66	A	146	GLN	0	-0.107	-0.074	94.184	0.000	0.000	0.000	0.000	0.000	0.000
67	A	147	GLU	-1	-0.947	-0.966	95.546	0.016	0.016	0.000	0.000	0.000	0.000
68	A	148	GLU	-1	-0.930	-0.953	97.029	0.017	0.017	0.000	0.000	0.000	0.000
69	A	149	LYS	1	0.903	0.940	99.023	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	150	ILE	0	0.011	0.007	100.396	0.000	0.000	0.000	0.000	0.000	0.000
71	A	151	LEU	0	0.017	0.020	102.178	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	152	ASN	0	-0.024	-0.021	102.521	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	153	MET	0	0.003	-0.012	105.705	0.000	0.000	0.000	0.000	0.000	0.000
74	A	154	PHE	0	-0.004	0.015	107.211	0.000	0.000	0.000	0.000	0.000	0.000
75	A	155	ARG	1	0.972	0.977	105.182	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	156	GLN	0	-0.051	-0.018	109.807	0.000	0.000	0.000	0.000	0.000	0.000
77	A	157	GLN	0	0.043	0.013	111.890	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	158	GLN	0	0.009	0.011	112.361	0.000	0.000	0.000	0.000	0.000	0.000
79	A	159	LYS	1	0.949	0.969	112.953	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	160	ILE	0	0.020	0.013	115.555	0.000	0.000	0.000	0.000	0.000	0.000
81	A	161	LEU	0	0.040	0.030	116.308	0.000	0.000	0.000	0.000	0.000	0.000
82	A	162	GLN	0	-0.013	-0.015	116.718	0.000	0.000	0.000	0.000	0.000	0.000
83	A	163	GLN	0	0.013	0.001	120.444	0.000	0.000	0.000	0.000	0.000	0.000
84	A	164	SER	0	-0.025	-0.003	122.151	0.000	0.000	0.000	0.000	0.000	0.000
85	A	165	ARG	1	0.996	1.002	122.264	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	166	ILE	0	-0.040	-0.026	123.260	0.000	0.000	0.000	0.000	0.000	0.000
87	A	167	VAL	0	0.046	0.021	126.753	0.000	0.000	0.000	0.000	0.000	0.000
88	A	168	GLN	0	-0.002	-0.004	126.525	0.000	0.000	0.000	0.000	0.000	0.000
89	A	169	SER	0	-0.002	0.000	129.191	0.000	0.000	0.000	0.000	0.000	0.000
90	A	170	GLN	0	-0.004	0.001	129.295	0.000	0.000	0.000	0.000	0.000	0.000
91	A	171	ARG	1	0.951	0.981	131.772	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	172	LEU	0	0.040	0.027	134.062	0.000	0.000	0.000	0.000	0.000	0.000
93	A	173	LYS	1	0.944	0.971	135.492	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	174	THR	0	-0.006	-0.010	136.721	0.000	0.000	0.000	0.000	0.000	0.000
95	A	175	ILE	0	0.016	0.006	137.401	0.000	0.000	0.000	0.000	0.000	0.000
96	A	176	LYS	1	0.929	0.974	140.001	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	177	GLN	0	0.008	-0.005	140.158	0.000	0.000	0.000	0.000	0.000	0.000
98	A	178	LEU	0	0.011	0.014	142.988	0.000	0.000	0.000	0.000	0.000	0.000
99	A	179	TYR	0	0.004	0.004	144.547	0.000	0.000	0.000	0.000	0.000	0.000
100	A	180	GLU	-1	-0.895	-0.964	144.866	0.007	0.007	0.000	0.000	0.000	0.000
101	A	181	GLN	0	-0.024	-0.015	146.787	0.000	0.000	0.000	0.000	0.000	0.000
102	A	182	PHE	0	-0.039	-0.005	148.934	0.000	0.000	0.000	0.000	0.000	0.000
103	A	183	ILE	0	0.033	0.011	150.472	0.000	0.000	0.000	0.000	0.000	0.000
104	A	184	LYS	1	0.983	0.988	149.876	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	185	SER	0	-0.004	-0.005	152.848	0.000	0.000	0.000	0.000	0.000	0.000
106	A	186	MET	0	-0.034	-0.017	154.560	0.000	0.000	0.000	0.000	0.000	0.000
107	A	187	GLU	-1	-0.919	-0.954	155.875	0.006	0.006	0.000	0.000	0.000	0.000
108	A	188	GLU	-1	-1.024	-1.015	156.108	0.007	0.007	0.000	0.000	0.000	0.000
109	A	189	LEU	0	-0.028	-0.015	159.286	0.000	0.000	0.000	0.000	0.000	0.000
110	A	190	GLU	-1	-0.896	-0.945	161.097	0.006	0.006	0.000	0.000	0.000	0.000
111	A	191	LYS	1	0.932	0.972	159.388	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	192	ASN	0	-0.040	-0.012	163.903	0.000	0.000	0.000	0.000	0.000	0.000
113	A	193	HIS	0	0.019	-0.011	163.486	0.000	0.000	0.000	0.000	0.000	0.000
114	A	194	ASP	-1	-0.898	-0.939	167.003	0.005	0.005	0.000	0.000	0.000	0.000
115	A	195	ASN	0	-0.018	-0.014	168.130	0.000	0.000	0.000	0.000	0.000	0.000
116	A	196	LEU	0	-0.027	-0.014	168.030	0.000	0.000	0.000	0.000	0.000	0.000
117	A	197	LEU	0	0.002	0.016	170.781	0.000	0.000	0.000	0.000	0.000	0.000
118	A	198	THR	0	0.000	-0.007	172.871	0.000	0.000	0.000	0.000	0.000	0.000
119	A	199	GLY	0	-0.028	-0.011	174.816	0.000	0.000	0.000	0.000	0.000	0.000
120	A	200	ALA	0	0.035	0.014	175.500	0.000	0.000	0.000	0.000	0.000	0.000
121	A	201	GLN	0	0.004	0.004	176.829	0.000	0.000	0.000	0.000	0.000	0.000
122	A	202	ASN	0	-0.070	-0.053	178.611	0.000	0.000	0.000	0.000	0.000	0.000
123	A	203	GLU	-1	-0.892	-0.939	180.484	0.005	0.005	0.000	0.000	0.000	0.000
124	A	204	PHE	0	0.065	0.039	180.762	0.000	0.000	0.000	0.000	0.000	0.000
125	A	205	LYS	1	0.923	0.946	180.530	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	206	LYS	1	0.896	0.958	183.442	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	207	GLU	-1	-0.890	-0.945	183.983	0.005	0.005	0.000	0.000	0.000	0.000
128	A	208	MET	0	-0.038	-0.014	185.731	0.000	0.000	0.000	0.000	0.000	0.000
129	A	209	ALA	0	-0.005	0.004	188.485	0.000	0.000	0.000	0.000	0.000	0.000
130	A	210	MET	0	-0.043	-0.031	190.558	0.000	0.000	0.000	0.000	0.000	0.000
131	A	211	LEU	0	0.006	0.015	190.253	0.000	0.000	0.000	0.000	0.000	0.000
132	A	212	GLN	0	0.024	-0.007	191.690	0.000	0.000	0.000	0.000	0.000	0.000
133	A	213	LYS	1	0.945	0.986	194.592	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	214	LYS	1	0.885	0.950	196.070	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	215	ILE	0	0.006	-0.002	194.910	0.000	0.000	0.000	0.000	0.000	0.000
136	A	216	MET	0	0.014	0.024	198.623	0.000	0.000	0.000	0.000	0.000	0.000
137	A	217	MET	0	-0.041	-0.032	200.699	0.000	0.000	0.000	0.000	0.000	0.000
138	A	218	GLU	-1	-0.905	-0.954	200.622	0.004	0.004	0.000	0.000	0.000	0.000
139	A	219	THR	0	-0.076	-0.041	202.450	0.000	0.000	0.000	0.000	0.000	0.000
140	A	220	GLN	0	-0.038	-0.006	204.621	0.000	0.000	0.000	0.000	0.000	0.000
141	A	221	GLN	0	-0.018	-0.008	206.516	0.000	0.000	0.000	0.000	0.000	0.000
142	A	222	GLN	0	-0.025	-0.019	207.761	0.000	0.000	0.000	0.000	0.000	0.000
143	A	223	GLU	-1	-0.966	-0.977	209.941	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)