FMO DATABASE

FMODB ID: 89V1Y

Calculation Name: 3CZZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CZZ

Chain ID: A

ChEMBL ID:

UniProt ID: P81180

Base Structure: X-ray

Registration Date: 2023-09-23

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	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	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-679795.276995
FMO2-HF: Nuclear repulsion	641605.186235
FMO2-HF: Total energy	-38190.09076
FMO2-MP2: Total energy	-38299.618183

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:LEU)

Summations of interaction energy for fragment #1(A:1:LEU)

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.
-13.576	-5.959	4.192	-4.488	-7.321	-0.033

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.014

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	3	LYS	1	0.821	0.880	3.865	-1.781	-0.042	-0.011	-0.776	-0.951	0.001
4	A	4	PHE	0	0.044	0.017	6.621	0.266	0.266	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.049	-0.050	9.083	0.189	0.189	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.015	-0.009	8.119	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.047	-0.010	10.318	0.030	0.030	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.069	-0.013	12.753	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.015	0.009	14.878	0.045	0.045	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.016	-0.019	18.215	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.021	0.035	16.511	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.007	0.003	18.674	0.035	0.035	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.006	-0.004	16.216	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.007	0.006	19.916	0.028	0.028	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.036	0.024	21.937	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.017	-0.011	18.593	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.018	-0.003	17.475	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.016	0.023	12.663	0.019	0.019	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.021	-0.033	16.583	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.006	-0.023	15.309	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.032	-0.008	17.395	0.004	0.004	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.775	-0.875	14.935	-0.316	-0.316	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.819	0.892	14.239	0.298	0.298	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.046	-0.063	13.051	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.072	-0.038	14.980	0.027	0.027	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.033	0.038	17.847	0.042	0.042	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.035	-0.013	19.569	0.009	0.009	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.052	-0.062	17.681	-0.030	-0.030	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.037	-0.014	17.586	0.066	0.066	0.000	0.000	0.000	0.000
30	A	31	THR	0	0.018	0.015	18.027	-0.040	-0.040	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.005	0.020	15.684	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.000	-0.025	16.744	0.033	0.033	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.003	0.011	10.880	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.748	-0.838	15.090	-0.149	-0.149	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.033	0.009	12.329	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.013	-0.004	14.646	0.046	0.046	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.046	-0.047	15.171	0.036	0.036	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.077	-0.033	10.374	0.000	0.000	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.005	0.010	11.476	0.039	0.039	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.031	-0.004	14.071	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.028	-0.006	16.953	0.010	0.010	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.045	-0.028	19.204	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.822	-0.909	21.306	0.097	0.097	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.030	0.024	24.008	0.007	0.007	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.059	-0.026	19.323	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.008	0.002	16.184	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.853	0.928	13.935	-0.167	-0.167	0.000	0.000	0.000	0.000
48	A	49	TRP	0	0.043	0.010	8.916	-0.080	-0.080	0.000	0.000	0.000	0.000
49	A	50	GLN	0	0.001	0.000	6.665	-0.107	-0.107	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.012	-0.022	11.060	0.016	0.016	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.020	0.007	13.690	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	53	ASN	0	0.014	-0.007	16.410	0.009	0.009	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.052	0.020	16.969	0.009	0.009	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.009	-0.003	19.951	0.007	0.007	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.872	-0.924	22.511	0.011	0.011	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.008	0.001	23.284	0.005	0.005	0.000	0.000	0.000	0.000
57	A	58	CYS	0	-0.130	-0.043	22.082	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.874	0.922	24.401	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.031	-0.029	24.963	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.025	-0.018	21.107	0.008	0.008	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.036	-0.021	21.393	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.011	0.001	16.082	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.001	0.002	18.496	0.014	0.014	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.011	-0.002	17.763	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.009	-0.009	14.030	0.017	0.017	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.012	-0.013	11.825	-0.061	-0.061	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.826	-0.893	13.152	0.040	0.040	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.015	0.024	14.803	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.033	-0.020	16.605	0.043	0.043	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.043	0.016	19.896	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.808	-0.880	22.465	0.015	0.015	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.829	0.918	24.974	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	75	THR	0	-0.005	-0.025	26.111	0.007	0.007	0.000	0.000	0.000	0.000
74	A	76	ALA	0	-0.006	-0.019	27.903	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.027	-0.008	29.410	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	78	GLY	0	-0.016	0.001	31.313	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	79	GLN	0	-0.022	-0.013	32.387	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	80	PHE	0	-0.006	0.003	27.559	0.003	0.003	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.015	0.020	24.838	0.000	0.000	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.041	-0.013	24.436	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	83	THR	0	0.018	0.003	19.839	0.017	0.017	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.835	0.885	17.619	-0.071	-0.071	0.000	0.000	0.000	0.000
83	A	85	ILE	0	0.000	0.009	11.741	0.043	0.043	0.000	0.000	0.000	0.000
84	A	86	ASN	0	0.059	0.019	9.196	-0.210	-0.210	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.046	0.020	9.545	0.028	0.028	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.736	-0.841	7.880	-1.000	-1.000	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.884	-0.902	5.759	0.221	0.221	0.000	0.000	0.000	0.000
88	A	90	HIS	1	0.815	0.888	3.154	-1.754	-0.705	0.065	-0.326	-0.788	0.001
89	A	91	ILE	0	0.028	0.027	4.635	-0.585	-0.428	-0.001	-0.006	-0.151	0.000
90	A	92	ALA	0	-0.003	0.008	4.622	-0.303	-0.282	-0.001	-0.011	-0.009	0.000
91	A	93	ASN	0	0.001	-0.029	6.641	0.537	0.537	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.028	-0.011	8.430	-0.174	-0.174	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.756	-0.852	10.308	-0.358	-0.358	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.055	0.037	13.446	0.079	0.079	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.053	-0.030	13.163	0.110	0.110	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.006	0.005	11.251	-0.147	-0.147	0.000	0.000	0.000	0.000
97	A	99	LYS	1	0.883	0.935	4.970	1.787	1.787	0.000	0.000	0.000	0.000
98	A	100	TYR	0	0.013	0.004	7.020	-0.210	-0.210	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.855	-0.906	2.414	-10.005	-5.354	4.140	-3.369	-5.422	-0.035

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