FMO DATABASE

FMODB ID: QY89Y

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	OptH
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	-868601.151731
FMO2-HF: Nuclear repulsion	820493.325272
FMO2-HF: Total energy	-48107.826459
FMO2-MP2: Total energy	-48244.191314

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.
-2.453	1.372	3.696	-3.6	-3.921	-0.023

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 : -0.035 / q_NPA : -0.017

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	0.016	-0.010	3.807	0.143	2.326	-0.028	-1.085	-1.069	0.001
4	A	-3	ASN	0	0.026	0.008	2.345	-3.752	-2.210	3.725	-2.509	-2.759	-0.024
5	A	-2	SER	0	-0.002	0.009	4.875	-0.010	0.090	-0.001	-0.006	-0.093	0.000
6	A	-1	LEU	0	-0.058	-0.050	6.721	0.418	0.418	0.000	0.000	0.000	0.000
7	A	1	MET	0	-0.043	0.001	7.663	0.082	0.082	0.000	0.000	0.000	0.000
8	A	2	THR	0	-0.019	0.010	9.936	0.182	0.182	0.000	0.000	0.000	0.000
9	A	3	ASN	0	0.027	-0.017	11.361	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	4	ARG	1	0.982	0.989	11.133	-0.115	-0.115	0.000	0.000	0.000	0.000
11	A	5	LEU	0	-0.026	0.015	16.578	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	6	VAL	0	0.064	0.019	19.720	0.014	0.014	0.000	0.000	0.000	0.000
13	A	7	LEU	0	-0.032	-0.008	22.118	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	8	SER	0	0.086	0.039	25.713	0.007	0.007	0.000	0.000	0.000	0.000
15	A	9	GLY	0	-0.030	-0.030	28.446	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	10	THR	0	0.032	0.003	31.649	0.004	0.004	0.000	0.000	0.000	0.000
17	A	11	VAL	0	-0.036	0.014	32.522	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	12	CYS	0	0.020	0.018	34.102	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	13	ARG	1	0.887	0.953	35.034	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	14	ALA	0	0.068	0.019	34.699	0.003	0.003	0.000	0.000	0.000	0.000
21	A	15	PRO	0	0.037	0.008	32.377	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	16	LEU	0	-0.022	0.005	33.473	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	17	ARG	1	0.871	0.965	31.756	-0.050	-0.050	0.000	0.000	0.000	0.000
24	A	18	LYS	1	0.945	0.969	31.575	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	19	VAL	0	0.034	0.027	30.051	0.005	0.005	0.000	0.000	0.000	0.000
26	A	20	SER	0	-0.001	0.013	27.347	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	21	PRO	0	0.028	-0.010	29.222	0.007	0.007	0.000	0.000	0.000	0.000
28	A	22	SER	0	-0.007	0.016	26.213	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	23	GLY	0	-0.005	0.002	27.621	0.008	0.008	0.000	0.000	0.000	0.000
30	A	24	ILE	0	-0.001	0.018	23.318	0.008	0.008	0.000	0.000	0.000	0.000
31	A	25	PRO	0	-0.035	-0.004	25.897	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	26	HIS	0	-0.016	-0.047	26.046	0.002	0.002	0.000	0.000	0.000	0.000
33	A	27	CYS	0	-0.020	0.070	27.583	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	28	GLN	0	-0.028	0.016	28.399	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	29	PHE	0	0.034	0.006	28.199	0.001	0.001	0.000	0.000	0.000	0.000
36	A	30	VAL	0	-0.037	-0.024	30.668	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	31	LEU	0	0.016	0.024	27.853	0.001	0.001	0.000	0.000	0.000	0.000
38	A	32	GLU	-1	-0.873	-0.964	31.679	0.005	0.005	0.000	0.000	0.000	0.000
39	A	33	HIS	0	-0.027	0.007	29.842	0.001	0.001	0.000	0.000	0.000	0.000
40	A	34	ARG	1	0.955	0.953	32.611	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	35	SER	0	-0.038	-0.019	32.246	0.004	0.004	0.000	0.000	0.000	0.000
42	A	36	VAL	0	-0.003	0.013	34.825	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	37	GLN	0	0.038	0.000	30.136	0.004	0.004	0.000	0.000	0.000	0.000
44	A	38	GLU	-1	-0.946	-0.976	32.123	0.010	0.010	0.000	0.000	0.000	0.000
45	A	39	GLU	-1	-0.913	-0.982	31.139	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	40	ALA	0	-0.034	-0.018	32.835	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	41	GLY	0	0.023	0.023	34.562	0.000	0.000	0.000	0.000	0.000	0.000
48	A	42	PHE	0	-0.040	-0.011	36.366	0.002	0.002	0.000	0.000	0.000	0.000
49	A	43	HIS	0	0.040	0.029	36.225	0.001	0.001	0.000	0.000	0.000	0.000
50	A	44	ARG	1	0.905	0.967	33.758	0.013	0.013	0.000	0.000	0.000	0.000
51	A	45	GLN	0	-0.017	-0.016	36.088	0.003	0.003	0.000	0.000	0.000	0.000
52	A	46	ALA	0	0.001	0.005	31.931	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	47	TRP	0	-0.084	-0.055	33.969	0.003	0.003	0.000	0.000	0.000	0.000
54	A	48	CYS	0	-0.008	-0.011	29.787	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	49	GLN	0	0.007	0.016	32.583	0.004	0.004	0.000	0.000	0.000	0.000
56	A	50	MET	0	0.035	0.023	25.721	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	51	PRO	0	-0.067	-0.033	28.618	0.007	0.007	0.000	0.000	0.000	0.000
58	A	52	VAL	0	0.047	0.040	25.383	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	53	ILE	0	-0.013	-0.020	23.934	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	54	VAL	0	0.062	0.045	23.067	0.003	0.003	0.000	0.000	0.000	0.000
61	A	55	SER	0	0.014	-0.028	22.079	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	56	GLY	0	0.043	0.031	21.878	0.012	0.012	0.000	0.000	0.000	0.000
63	A	57	HIS	0	0.027	-0.012	22.953	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	58	GLU	-1	-0.902	-0.939	19.164	0.181	0.181	0.000	0.000	0.000	0.000
65	A	59	ASN	0	0.022	-0.004	20.422	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	60	GLN	0	-0.057	-0.023	24.066	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	61	ALA	0	-0.002	-0.008	27.372	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	62	ILE	0	0.080	0.037	25.470	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	63	THR	0	0.032	-0.075	28.693	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	64	HIS	0	-0.049	-0.066	30.175	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	65	SER	0	-0.007	-0.001	32.231	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	66	ILE	0	-0.075	0.003	29.855	0.000	0.000	0.000	0.000	0.000	0.000
73	A	67	THR	0	0.021	0.008	33.624	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	68	VAL	0	-0.006	-0.018	36.064	0.000	0.000	0.000	0.000	0.000	0.000
75	A	69	GLY	0	-0.011	0.002	37.671	0.001	0.001	0.000	0.000	0.000	0.000
76	A	70	SER	0	0.001	0.004	33.679	0.003	0.003	0.000	0.000	0.000	0.000
77	A	71	ARG	1	0.935	0.980	33.741	-0.050	-0.050	0.000	0.000	0.000	0.000
78	A	72	ILE	0	-0.005	0.009	27.726	0.004	0.004	0.000	0.000	0.000	0.000
79	A	73	THR	0	0.048	0.029	24.629	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	74	VAL	0	-0.040	-0.032	23.353	0.007	0.007	0.000	0.000	0.000	0.000
81	A	75	GLN	0	0.046	0.026	17.248	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	76	GLY	0	0.064	0.029	17.158	0.015	0.015	0.000	0.000	0.000	0.000
83	A	77	PHE	0	-0.056	-0.012	15.379	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	78	ILE	0	0.044	0.022	17.433	0.002	0.002	0.000	0.000	0.000	0.000
85	A	79	SER	0	-0.025	-0.007	18.551	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	80	CYS	0	-0.014	-0.019	20.566	0.011	0.011	0.000	0.000	0.000	0.000
87	A	81	HIS	0	0.093	0.042	23.202	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	82	LYS	1	0.899	0.939	25.566	0.074	0.074	0.000	0.000	0.000	0.000
89	A	83	ALA	0	0.077	0.065	28.165	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	84	LYS	1	0.927	0.941	29.923	0.083	0.083	0.000	0.000	0.000	0.000
91	A	85	ASN	0	-0.005	-0.015	32.384	0.006	0.006	0.000	0.000	0.000	0.000
92	A	86	GLY	0	0.076	0.063	32.097	0.000	0.000	0.000	0.000	0.000	0.000
93	A	87	LEU	0	-0.053	-0.027	30.528	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	88	SER	0	0.027	0.022	27.877	0.010	0.010	0.000	0.000	0.000	0.000
95	A	89	LYS	1	0.919	0.921	27.832	0.035	0.035	0.000	0.000	0.000	0.000
96	A	90	MET	0	-0.026	0.002	23.795	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	91	VAL	0	-0.019	0.001	23.334	0.007	0.007	0.000	0.000	0.000	0.000
98	A	92	LEU	0	0.040	0.014	20.824	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	93	HIS	0	-0.058	-0.016	19.381	0.017	0.017	0.000	0.000	0.000	0.000
100	A	94	ALA	0	-0.028	-0.020	19.641	0.006	0.006	0.000	0.000	0.000	0.000
101	A	95	GLU	-1	-0.978	-0.991	14.313	0.233	0.233	0.000	0.000	0.000	0.000
102	A	96	GLN	0	0.015	0.002	18.603	0.019	0.019	0.000	0.000	0.000	0.000
103	A	97	ILE	0	-0.040	-0.023	20.518	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	98	GLU	-1	-0.871	-0.913	23.026	0.140	0.140	0.000	0.000	0.000	0.000
105	A	99	LEU	0	-0.032	-0.041	26.567	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	100	ILE	0	0.007	-0.024	29.312	0.002	0.002	0.000	0.000	0.000	0.000
107	A	101	ASP	-1	-0.930	-0.951	31.902	0.046	0.046	0.000	0.000	0.000	0.000
108	A	102	SER	0	-0.013	-0.012	35.372	0.004	0.004	0.000	0.000	0.000	0.000
109	A	103	VAL	0	0.089	0.038	36.142	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	104	ASP	-1	-0.854	-0.930	38.488	0.060	0.060	0.000	0.000	0.000	0.000
111	A	105	LYS	1	0.818	0.911	39.232	-0.046	-0.046	0.000	0.000	0.000	0.000
112	A	106	LEU	0	-0.013	-0.014	39.665	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	107	ALA	0	0.034	0.021	41.907	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	108	ALA	0	0.070	0.035	44.195	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	109	ALA	0	-0.104	-0.055	45.433	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	110	LEU	0	-0.054	-0.027	44.907	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	111	GLU	-1	-0.956	-0.985	47.708	0.040	0.040	0.000	0.000	0.000	0.000
118	A	112	HIS	0	-0.030	0.001	50.324	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	113	HIS	0	-0.057	-0.037	52.256	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	114	HIS	0	0.027	0.019	54.746	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	115	HIS	0	-0.015	0.015	54.780	0.000	0.000	0.000	0.000	0.000	0.000

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