FMO DATABASE

FMODB ID: K9R13

Calculation Name: 2CCZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CCZ

Chain ID: A

ChEMBL ID:

UniProt ID: P07013

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	121
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-868246.595986
FMO2-HF: Nuclear repulsion	820137.321704
FMO2-HF: Total energy	-48109.274282
FMO2-MP2: Total energy	-48245.470134

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:-6:MET)

Summations of interaction energy for fragment #1(A:-6:MET)

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.
-1.401	2.219	2.251	-2.684	-3.185	-0.014

Interaction energy analysis for fragmet #1(A:-6:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.023

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	-4	PRO	0	0.020	-0.005	3.807	0.240	2.539	-0.027	-1.131	-1.140	0.001
4	A	-3	ASN	0	0.043	0.014	2.460	-2.755	-1.552	2.279	-1.545	-1.937	-0.015
5	A	-2	SER	0	-0.019	-0.010	4.860	0.157	0.275	-0.001	-0.008	-0.108	0.000
6	A	-1	LEU	0	-0.066	-0.046	6.774	0.349	0.349	0.000	0.000	0.000	0.000
7	A	1	MET	0	-0.053	-0.005	7.751	0.071	0.071	0.000	0.000	0.000	0.000
8	A	2	THR	0	-0.011	0.015	9.945	0.180	0.180	0.000	0.000	0.000	0.000
9	A	3	ASN	0	0.061	0.006	11.279	-0.059	-0.059	0.000	0.000	0.000	0.000
10	A	4	ARG	1	0.826	0.908	12.870	-0.319	-0.319	0.000	0.000	0.000	0.000
11	A	5	LEU	0	-0.003	0.017	16.838	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	6	VAL	0	0.062	0.020	20.097	0.015	0.015	0.000	0.000	0.000	0.000
13	A	7	LEU	0	-0.027	-0.001	22.375	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	8	SER	0	0.067	0.017	25.951	0.005	0.005	0.000	0.000	0.000	0.000
15	A	9	GLY	0	-0.030	-0.022	28.673	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	10	THR	0	0.044	0.010	31.850	0.005	0.005	0.000	0.000	0.000	0.000
17	A	11	VAL	0	-0.043	0.008	32.493	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	12	CYS	0	-0.027	-0.021	34.214	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	13	ARG	1	0.920	0.961	35.096	-0.033	-0.033	0.000	0.000	0.000	0.000
20	A	14	ALA	0	0.053	0.015	34.741	0.004	0.004	0.000	0.000	0.000	0.000
21	A	15	PRO	0	0.025	-0.001	32.444	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	16	LEU	0	-0.020	0.008	33.418	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	17	ARG	1	0.915	0.955	31.423	-0.078	-0.078	0.000	0.000	0.000	0.000
24	A	18	LYS	1	0.926	0.953	31.438	-0.042	-0.042	0.000	0.000	0.000	0.000
25	A	19	VAL	0	0.013	0.011	29.927	0.007	0.007	0.000	0.000	0.000	0.000
26	A	20	SER	0	0.019	0.012	27.212	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	21	PRO	0	0.025	-0.010	28.950	0.007	0.007	0.000	0.000	0.000	0.000
28	A	22	SER	0	-0.013	0.014	25.443	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	23	GLY	0	-0.008	-0.002	27.296	0.008	0.008	0.000	0.000	0.000	0.000
30	A	24	ILE	0	-0.014	0.001	23.151	0.009	0.009	0.000	0.000	0.000	0.000
31	A	25	PRO	0	-0.028	0.000	25.694	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	26	HIS	0	0.013	-0.004	25.738	0.005	0.005	0.000	0.000	0.000	0.000
33	A	27	CYS	0	-0.063	-0.018	27.492	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	28	GLN	0	0.001	0.009	28.358	0.002	0.002	0.000	0.000	0.000	0.000
35	A	29	PHE	0	0.051	0.018	27.884	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	30	VAL	0	-0.028	-0.020	30.723	0.000	0.000	0.000	0.000	0.000	0.000
37	A	31	LEU	0	0.006	0.029	28.075	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	32	GLU	-1	-0.802	-0.900	31.813	0.033	0.033	0.000	0.000	0.000	0.000
39	A	33	HIS	0	-0.009	0.011	30.434	0.001	0.001	0.000	0.000	0.000	0.000
40	A	34	ARG	1	0.962	0.954	32.839	-0.044	-0.044	0.000	0.000	0.000	0.000
41	A	35	SER	0	-0.035	-0.011	32.389	0.004	0.004	0.000	0.000	0.000	0.000
42	A	36	VAL	0	-0.009	0.012	35.136	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	37	GLN	0	-0.005	-0.027	30.610	0.008	0.008	0.000	0.000	0.000	0.000
44	A	38	GLU	-1	-0.880	-0.956	32.352	0.039	0.039	0.000	0.000	0.000	0.000
45	A	39	GLU	-1	-0.842	-0.916	31.251	0.014	0.014	0.000	0.000	0.000	0.000
46	A	40	ALA	0	-0.040	-0.023	32.867	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	41	GLY	0	0.014	0.024	34.592	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	42	PHE	0	-0.038	-0.010	36.353	0.000	0.000	0.000	0.000	0.000	0.000
49	A	43	HIS	0	0.027	0.021	36.212	0.004	0.004	0.000	0.000	0.000	0.000
50	A	44	ARG	1	0.830	0.905	33.799	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	45	GLN	0	-0.022	-0.013	36.037	0.004	0.004	0.000	0.000	0.000	0.000
52	A	46	ALA	0	0.005	0.002	31.868	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	47	TRP	0	-0.096	-0.067	34.002	0.004	0.004	0.000	0.000	0.000	0.000
54	A	48	CYS	0	-0.024	-0.015	30.617	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	49	GLN	0	-0.031	-0.016	32.787	0.004	0.004	0.000	0.000	0.000	0.000
56	A	50	MET	0	0.017	0.013	26.270	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	51	PRO	0	-0.046	-0.026	28.500	0.006	0.006	0.000	0.000	0.000	0.000
58	A	52	VAL	0	0.029	0.030	25.385	0.000	0.000	0.000	0.000	0.000	0.000
59	A	53	ILE	0	-0.018	-0.018	24.049	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	54	VAL	0	0.044	0.035	22.749	0.009	0.009	0.000	0.000	0.000	0.000
61	A	55	SER	0	0.020	-0.012	21.859	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	56	GLY	0	0.041	0.031	21.686	0.017	0.017	0.000	0.000	0.000	0.000
63	A	57	HIS	0	0.028	-0.007	22.760	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	58	GLU	-1	-0.875	-0.927	19.283	0.247	0.247	0.000	0.000	0.000	0.000
65	A	59	ASN	0	0.011	-0.010	20.603	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	60	GLN	0	-0.046	-0.026	23.979	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	61	ALA	0	0.000	0.008	27.260	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	62	ILE	0	0.075	0.040	25.349	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	63	THR	0	0.062	0.048	28.213	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	64	HIS	0	-0.107	-0.077	30.147	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	65	SER	0	0.004	0.001	32.261	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	66	ILE	0	-0.080	-0.024	29.747	0.000	0.000	0.000	0.000	0.000	0.000
73	A	67	THR	0	0.027	0.013	33.656	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	68	VAL	0	0.001	0.005	36.129	0.002	0.002	0.000	0.000	0.000	0.000
75	A	69	GLY	0	0.003	0.007	37.770	0.000	0.000	0.000	0.000	0.000	0.000
76	A	70	SER	0	-0.016	-0.018	34.032	0.002	0.002	0.000	0.000	0.000	0.000
77	A	71	ARG	1	0.822	0.901	33.873	-0.085	-0.085	0.000	0.000	0.000	0.000
78	A	72	ILE	0	-0.004	0.012	27.923	0.004	0.004	0.000	0.000	0.000	0.000
79	A	73	THR	0	0.070	0.041	25.131	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	74	VAL	0	-0.037	-0.019	23.555	0.008	0.008	0.000	0.000	0.000	0.000
81	A	75	GLN	0	0.019	0.006	18.116	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	76	GLY	0	0.066	0.039	17.284	0.014	0.014	0.000	0.000	0.000	0.000
83	A	77	PHE	0	-0.026	0.001	15.496	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	78	ILE	0	0.026	0.007	17.561	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	79	SER	0	-0.008	0.001	18.566	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	80	CYS	0	-0.013	-0.019	20.575	0.003	0.003	0.000	0.000	0.000	0.000
87	A	81	HIS	0	0.119	0.053	23.199	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	82	LYS	1	0.866	0.929	25.562	0.041	0.041	0.000	0.000	0.000	0.000
89	A	83	ALA	0	0.082	0.062	28.113	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	84	LYS	1	0.934	0.956	29.910	0.063	0.063	0.000	0.000	0.000	0.000
91	A	85	ASN	0	-0.004	-0.016	32.333	0.002	0.002	0.000	0.000	0.000	0.000
92	A	86	GLY	0	0.079	0.063	32.082	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	87	LEU	0	-0.053	-0.035	30.517	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	88	SER	0	0.033	0.028	27.855	0.009	0.009	0.000	0.000	0.000	0.000
95	A	89	LYS	1	0.900	0.914	27.832	0.007	0.007	0.000	0.000	0.000	0.000
96	A	90	MET	0	-0.019	0.001	23.752	0.000	0.000	0.000	0.000	0.000	0.000
97	A	91	VAL	0	-0.018	-0.006	23.610	0.004	0.004	0.000	0.000	0.000	0.000
98	A	92	LEU	0	0.027	0.014	20.999	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	93	HIS	0	-0.030	-0.004	19.402	0.012	0.012	0.000	0.000	0.000	0.000
100	A	94	ALA	0	-0.029	-0.018	19.702	0.017	0.017	0.000	0.000	0.000	0.000
101	A	95	GLU	-1	-0.888	-0.941	14.430	0.379	0.379	0.000	0.000	0.000	0.000
102	A	96	GLN	0	-0.028	-0.034	18.591	0.033	0.033	0.000	0.000	0.000	0.000
103	A	97	ILE	0	-0.035	-0.024	20.587	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	98	GLU	-1	-0.820	-0.876	23.233	0.209	0.209	0.000	0.000	0.000	0.000
105	A	99	LEU	0	-0.034	-0.037	26.685	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	100	ILE	0	0.008	-0.019	29.513	0.002	0.002	0.000	0.000	0.000	0.000
107	A	101	ASP	-1	-0.860	-0.913	32.085	0.074	0.074	0.000	0.000	0.000	0.000
108	A	102	SER	0	-0.001	-0.017	35.523	0.005	0.005	0.000	0.000	0.000	0.000
109	A	103	VAL	0	0.058	0.030	36.460	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	104	ASP	-1	-0.844	-0.914	38.610	0.086	0.086	0.000	0.000	0.000	0.000
111	A	105	LYS	1	0.846	0.928	39.596	-0.070	-0.070	0.000	0.000	0.000	0.000
112	A	106	LEU	0	-0.006	-0.013	39.721	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	107	ALA	0	0.025	0.014	42.051	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	108	ALA	0	0.084	0.045	44.322	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	109	ALA	0	-0.116	-0.060	45.516	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	110	LEU	0	-0.036	-0.016	45.296	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	111	GLU	-1	-0.943	-0.983	47.537	0.057	0.057	0.000	0.000	0.000	0.000
118	A	112	HIS	0	-0.021	0.012	50.469	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	113	HIS	0	-0.092	-0.054	51.815	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	114	HIS	0	0.027	0.015	54.889	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	115	HIS	0	-0.020	0.010	54.821	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-6:MET)