FMO DATABASE

FMODB ID: 1JZKZ

Calculation Name: 2CX6-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CX6

Chain ID: A

ChEMBL ID:

UniProt ID: P64618

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	90
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-705866.175777
FMO2-HF: Nuclear repulsion	668302.463866
FMO2-HF: Total energy	-37563.711912
FMO2-MP2: Total energy	-37674.667874

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:1:MET )

Summations of interaction energy for fragment #1(A:1: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.
-12.289	-10.932	15.434	-7.811	-8.978	-0.059

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

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 : -0.064

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

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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	3	ILE	0	0.012	0.016	3.883	1.192	2.854	-0.004	-0.687	-0.972	0.002
4	A	4	TYR	0	-0.009	-0.007	6.236	-0.591	-0.591	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.011	0.006	9.563	0.172	0.172	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.017	-0.004	11.792	-0.082	-0.082	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.786	-0.886	15.874	0.190	0.190	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.032	-0.055	17.702	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.935	-0.948	21.548	0.116	0.116	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-1.013	-1.017	21.380	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.065	-0.010	19.017	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.876	-0.946	23.631	0.072	0.072	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.125	-0.056	26.076	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.053	0.002	23.518	0.019	0.019	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.891	-0.964	23.161	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.867	-0.942	23.892	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.049	0.031	15.318	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.024	0.014	19.370	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.906	0.980	19.820	0.015	0.015	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.845	-0.932	18.324	-0.060	-0.060	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.010	0.007	12.583	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.029	-0.043	15.528	-0.060	-0.060	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.058	-0.027	17.364	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.024	0.001	12.242	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.063	-0.025	8.591	-0.088	-0.088	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.031	0.000	13.498	-0.042	-0.042	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.036	-0.015	14.771	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.050	-0.043	18.049	0.031	0.031	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.887	0.932	21.801	0.116	0.116	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.859	-0.929	23.931	-0.101	-0.101	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.882	0.951	18.302	0.296	0.296	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.068	0.026	17.513	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.901	0.949	20.996	0.107	0.107	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.871	-0.930	23.402	-0.060	-0.060	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.040	-0.002	21.621	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.879	-0.915	21.119	-0.061	-0.061	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.036	-0.011	21.622	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.039	-0.029	15.405	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	39	TRP	0	0.041	0.006	16.657	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.904	-0.943	17.368	-0.182	-0.182	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.102	-0.052	13.947	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.024	-0.006	11.787	-0.071	-0.071	0.000	0.000	0.000	0.000
43	A	43	MET	0	0.018	0.023	13.142	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.114	-0.079	15.394	-0.041	-0.041	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.933	-0.971	11.508	-0.883	-0.883	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.078	-0.023	12.884	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.020	-0.003	9.069	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.006	0.007	6.792	-0.071	-0.071	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.011	0.030	4.850	-0.799	-0.799	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.029	-0.030	2.322	-3.269	-0.491	2.665	-1.851	-3.591	-0.001
51	A	51	LEU	0	-0.028	-0.016	1.896	-8.814	-11.614	12.778	-6.071	-3.907	-0.059
52	A	52	GLU	-1	-0.857	-0.937	3.162	3.339	3.033	-0.003	0.801	-0.491	-0.001
53	A	53	ILE	0	-0.038	-0.016	5.732	-0.782	-0.819	-0.001	-0.001	0.040	0.000
54	A	54	GLU	-1	-0.895	-0.952	9.414	0.832	0.832	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.022	-0.017	11.754	-0.150	-0.150	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.032	0.009	15.192	0.038	0.038	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.081	-0.051	17.619	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.043	0.042	19.776	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.017	0.005	22.134	0.014	0.014	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.915	-0.979	25.382	0.136	0.136	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.914	0.961	27.313	-0.082	-0.082	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.016	0.007	24.303	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	ARG	1	1.049	1.036	21.158	-0.212	-0.212	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.896	0.949	23.964	-0.107	-0.107	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.798	0.900	26.868	-0.072	-0.072	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.024	0.014	21.873	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.039	0.017	22.075	0.011	0.011	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.002	0.008	22.610	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.022	0.007	18.420	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.063	-0.026	17.933	0.011	0.011	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.015	0.009	18.138	0.020	0.020	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.017	0.007	16.626	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.019	-0.036	12.439	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.875	-0.920	13.778	0.361	0.361	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.910	-0.961	15.395	0.054	0.054	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.009	-0.005	12.927	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.898	-0.956	10.125	0.791	0.791	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-1.051	-1.034	12.019	0.110	0.110	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.955	-0.983	14.889	-0.112	-0.112	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.082	-0.016	9.938	-0.096	-0.096	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.876	-0.940	9.882	-0.298	-0.298	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.042	-0.018	8.499	-0.123	-0.123	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.158	-0.096	5.806	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.001	0.009	5.062	-0.352	-0.292	-0.001	-0.002	-0.057	0.000
85	A	85	ARG	1	0.893	0.959	4.897	-1.906	-1.906	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.021	0.010	7.601	0.022	0.022	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.002	0.013	9.714	-0.198	-0.198	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.031	-0.014	12.678	-0.083	-0.083	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.875	0.916	16.077	-0.323	-0.323	0.000	0.000	0.000	0.000
90	A	90	HIS	-1	-0.980	-0.968	16.702	0.356	0.356	0.000	0.000	0.000	0.000

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