FMO DATABASE

FMODB ID: 984K2

Calculation Name: 2ZAY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZAY

Chain ID: A

ChEMBL ID:

UniProt ID: Q1JZD9

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	123
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1025502.897058
FMO2-HF: Nuclear repulsion	978433.295681
FMO2-HF: Total energy	-47069.601377
FMO2-MP2: Total energy	-47206.574881

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:8:TRP)

Summations of interaction energy for fragment #1(A:8:TRP)

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.
-29.38	-25.371	13.275	-7.839	-9.443	-0.066

Interaction energy analysis for fragmet #1(A:8:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.016

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	10	ARG	1	0.920	0.971	2.613	-3.269	1.295	0.808	-1.839	-3.533	0.009
4	A	11	ILE	0	-0.040	-0.022	4.168	1.359	1.524	0.001	-0.024	-0.142	0.000
5	A	12	MET	0	-0.016	0.009	7.702	0.046	0.046	0.000	0.000	0.000	0.000
6	A	13	LEU	0	-0.022	-0.015	10.553	0.191	0.191	0.000	0.000	0.000	0.000
7	A	14	VAL	0	-0.001	0.002	13.455	0.018	0.018	0.000	0.000	0.000	0.000
8	A	15	ASP	-1	-0.774	-0.891	16.553	-0.521	-0.521	0.000	0.000	0.000	0.000
9	A	16	THR	0	-0.037	-0.039	19.382	0.011	0.011	0.000	0.000	0.000	0.000
10	A	17	GLN	0	-0.071	-0.035	21.918	0.056	0.056	0.000	0.000	0.000	0.000
11	A	18	LEU	0	0.027	0.014	15.431	0.024	0.024	0.000	0.000	0.000	0.000
12	A	19	PRO	0	0.004	-0.001	18.995	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	20	ALA	0	-0.003	0.005	20.953	0.021	0.021	0.000	0.000	0.000	0.000
14	A	21	LEU	0	-0.035	-0.019	17.915	0.019	0.019	0.000	0.000	0.000	0.000
15	A	22	ALA	0	0.037	0.023	17.089	-0.049	-0.049	0.000	0.000	0.000	0.000
16	A	23	ALA	0	0.018	0.022	17.095	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	24	SER	0	-0.004	-0.030	17.049	0.031	0.031	0.000	0.000	0.000	0.000
18	A	25	ILE	0	0.007	0.016	12.135	-0.054	-0.054	0.000	0.000	0.000	0.000
19	A	26	SER	0	0.002	0.005	12.656	-0.100	-0.100	0.000	0.000	0.000	0.000
20	A	27	ALA	0	-0.022	-0.012	13.605	0.061	0.061	0.000	0.000	0.000	0.000
21	A	28	LEU	0	-0.015	-0.021	10.703	0.079	0.079	0.000	0.000	0.000	0.000
22	A	29	SER	0	0.006	-0.004	9.124	-0.204	-0.204	0.000	0.000	0.000	0.000
23	A	30	GLN	0	-0.052	-0.021	8.967	0.278	0.278	0.000	0.000	0.000	0.000
24	A	31	GLU	-1	-0.851	-0.887	9.877	-0.044	-0.044	0.000	0.000	0.000	0.000
25	A	32	GLY	0	0.005	0.016	6.267	0.111	0.111	0.000	0.000	0.000	0.000
26	A	33	PHE	0	-0.108	-0.061	4.376	-0.335	-0.149	-0.001	-0.012	-0.172	0.000
27	A	34	ASP	-1	-0.821	-0.906	1.770	-28.707	-30.036	12.469	-5.908	-5.232	-0.075
28	A	35	ILE	0	-0.007	-0.015	4.664	-0.137	-0.072	-0.001	-0.011	-0.052	0.000
29	A	36	ILE	0	0.026	0.010	5.658	0.358	0.358	0.000	0.000	0.000	0.000
30	A	37	GLN	0	-0.005	-0.012	8.554	0.479	0.479	0.000	0.000	0.000	0.000
31	A	38	CYS	0	-0.036	-0.016	12.196	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	39	GLY	0	0.049	0.026	15.107	0.039	0.039	0.000	0.000	0.000	0.000
33	A	40	ASN	0	-0.033	-0.038	18.753	0.101	0.101	0.000	0.000	0.000	0.000
34	A	41	ALA	0	0.084	0.024	18.924	-0.061	-0.061	0.000	0.000	0.000	0.000
35	A	42	ILE	0	-0.029	-0.009	20.095	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	43	GLU	-1	-0.820	-0.905	16.522	-0.790	-0.790	0.000	0.000	0.000	0.000
37	A	44	ALA	0	0.049	0.023	15.341	-0.055	-0.055	0.000	0.000	0.000	0.000
38	A	45	VAL	0	0.028	0.018	15.241	-0.076	-0.076	0.000	0.000	0.000	0.000
39	A	46	PRO	0	-0.004	-0.012	16.346	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	47	VAL	0	-0.012	-0.002	11.165	0.006	0.006	0.000	0.000	0.000	0.000
41	A	48	ALA	0	0.032	0.036	11.734	-0.112	-0.112	0.000	0.000	0.000	0.000
42	A	49	VAL	0	-0.014	-0.020	12.209	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.906	0.967	12.019	0.856	0.856	0.000	0.000	0.000	0.000
44	A	51	THR	0	-0.036	-0.042	7.521	-0.058	-0.058	0.000	0.000	0.000	0.000
45	A	52	HIS	0	-0.008	0.010	7.568	-0.300	-0.300	0.000	0.000	0.000	0.000
46	A	53	PRO	0	-0.031	-0.003	7.107	-0.073	-0.073	0.000	0.000	0.000	0.000
47	A	54	HIS	0	0.052	0.029	4.132	-0.665	-0.307	-0.001	-0.045	-0.312	0.000
48	A	55	LEU	0	-0.004	0.006	8.405	0.374	0.374	0.000	0.000	0.000	0.000
49	A	56	ILE	0	0.019	0.013	10.210	-0.268	-0.268	0.000	0.000	0.000	0.000
50	A	57	ILE	0	-0.006	0.007	12.358	0.162	0.162	0.000	0.000	0.000	0.000
51	A	58	THR	0	0.021	0.002	15.102	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	59	GLU	-1	-0.746	-0.837	18.365	-0.436	-0.436	0.000	0.000	0.000	0.000
53	A	60	ALA	0	0.018	-0.004	21.546	0.006	0.006	0.000	0.000	0.000	0.000
54	A	61	ASN	0	-0.087	-0.058	24.204	0.035	0.035	0.000	0.000	0.000	0.000
55	A	62	MET	0	-0.013	0.019	20.918	0.003	0.003	0.000	0.000	0.000	0.000
56	A	63	PRO	0	0.037	0.014	25.777	0.023	0.023	0.000	0.000	0.000	0.000
57	A	64	LYS	1	0.912	0.950	27.269	0.241	0.241	0.000	0.000	0.000	0.000
58	A	65	ILE	0	-0.003	-0.005	24.474	0.015	0.015	0.000	0.000	0.000	0.000
59	A	66	SER	0	0.002	-0.011	25.060	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	67	GLY	0	0.047	0.003	22.295	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	68	MET	0	0.006	0.011	22.634	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	69	ASP	-1	-0.825	-0.875	25.048	-0.345	-0.345	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.002	0.013	17.870	0.002	0.002	0.000	0.000	0.000	0.000
64	A	71	PHE	0	0.016	0.008	20.348	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	72	ASN	0	0.037	0.001	21.571	0.000	0.000	0.000	0.000	0.000	0.000
66	A	73	SER	0	-0.080	-0.057	22.142	0.031	0.031	0.000	0.000	0.000	0.000
67	A	74	LEU	0	-0.027	-0.013	16.311	0.006	0.006	0.000	0.000	0.000	0.000
68	A	75	LYS	1	0.885	0.951	19.506	0.541	0.541	0.000	0.000	0.000	0.000
69	A	76	LYS	1	0.931	0.979	22.147	0.338	0.338	0.000	0.000	0.000	0.000
70	A	77	ASN	0	0.019	0.020	19.483	0.053	0.053	0.000	0.000	0.000	0.000
71	A	78	PRO	0	0.044	0.010	19.905	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	79	GLN	0	-0.035	-0.011	15.905	0.008	0.008	0.000	0.000	0.000	0.000
73	A	80	THR	0	0.002	-0.030	14.680	-0.066	-0.066	0.000	0.000	0.000	0.000
74	A	81	ALA	0	-0.026	0.009	16.521	-0.046	-0.046	0.000	0.000	0.000	0.000
75	A	82	SER	0	0.021	-0.004	16.961	0.006	0.006	0.000	0.000	0.000	0.000
76	A	83	ILE	0	-0.026	0.020	12.009	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	84	PRO	0	-0.007	0.004	12.901	0.068	0.068	0.000	0.000	0.000	0.000
78	A	85	VAL	0	0.009	-0.007	14.340	-0.128	-0.128	0.000	0.000	0.000	0.000
79	A	86	ILE	0	-0.009	-0.002	15.056	0.084	0.084	0.000	0.000	0.000	0.000
80	A	87	ALA	0	0.007	0.012	17.825	-0.038	-0.038	0.000	0.000	0.000	0.000
81	A	88	LEU	0	0.007	-0.001	17.997	0.024	0.024	0.000	0.000	0.000	0.000
82	A	89	SER	0	-0.039	-0.062	21.498	0.012	0.012	0.000	0.000	0.000	0.000
83	A	90	GLY	0	0.017	0.011	25.237	0.004	0.004	0.000	0.000	0.000	0.000
84	A	91	ARG	1	0.847	0.935	28.029	0.300	0.300	0.000	0.000	0.000	0.000
85	A	92	ALA	0	0.000	-0.006	27.901	0.015	0.015	0.000	0.000	0.000	0.000
86	A	93	THR	0	0.032	0.030	29.460	0.016	0.016	0.000	0.000	0.000	0.000
87	A	94	ALA	0	0.075	0.025	31.420	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	95	LYS	1	0.949	0.978	32.482	0.193	0.193	0.000	0.000	0.000	0.000
89	A	96	GLU	-1	-0.739	-0.842	28.339	-0.330	-0.330	0.000	0.000	0.000	0.000
90	A	97	GLU	-1	-0.915	-0.965	26.885	-0.319	-0.319	0.000	0.000	0.000	0.000
91	A	98	ALA	0	0.020	0.009	27.761	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	99	GLN	0	-0.004	-0.004	29.448	0.005	0.005	0.000	0.000	0.000	0.000
93	A	100	LEU	0	-0.029	-0.021	24.304	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	101	LEU	0	-0.016	-0.004	23.783	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	102	ASP	-1	-0.904	-0.947	26.107	-0.250	-0.250	0.000	0.000	0.000	0.000
96	A	103	MET	0	-0.114	-0.054	25.591	0.007	0.007	0.000	0.000	0.000	0.000
97	A	104	GLY	0	0.006	0.012	24.283	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	105	PHE	0	-0.076	-0.052	20.396	-0.054	-0.054	0.000	0.000	0.000	0.000
99	A	106	ILE	0	-0.042	-0.020	16.740	0.023	0.023	0.000	0.000	0.000	0.000
100	A	107	ASP	-1	-0.805	-0.901	19.110	-0.474	-0.474	0.000	0.000	0.000	0.000
101	A	108	PHE	0	-0.010	0.001	20.755	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	109	ILE	0	-0.045	-0.022	18.363	0.019	0.019	0.000	0.000	0.000	0.000
103	A	110	ALA	0	0.016	0.010	22.527	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	111	LYS	1	0.757	0.853	21.872	0.498	0.498	0.000	0.000	0.000	0.000
105	A	112	PRO	0	0.012	0.004	24.762	0.022	0.022	0.000	0.000	0.000	0.000
106	A	113	VAL	0	0.055	0.015	18.190	0.013	0.013	0.000	0.000	0.000	0.000
107	A	114	ASN	0	0.003	0.009	20.744	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	115	ALA	0	0.080	0.033	16.905	-0.030	-0.030	0.000	0.000	0.000	0.000
109	A	116	ILE	0	0.037	0.030	16.622	-0.058	-0.058	0.000	0.000	0.000	0.000
110	A	117	ARG	1	0.952	0.972	17.313	0.288	0.288	0.000	0.000	0.000	0.000
111	A	118	LEU	0	0.027	0.015	14.752	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	119	SER	0	-0.010	-0.039	12.936	-0.119	-0.119	0.000	0.000	0.000	0.000
113	A	120	ALA	0	-0.011	-0.011	13.156	-0.060	-0.060	0.000	0.000	0.000	0.000
114	A	121	ARG	1	0.861	0.919	15.273	0.428	0.428	0.000	0.000	0.000	0.000
115	A	122	ILE	0	0.056	0.032	10.052	0.010	0.010	0.000	0.000	0.000	0.000
116	A	123	LYS	1	0.868	0.929	9.703	0.314	0.314	0.000	0.000	0.000	0.000
117	A	124	ARG	1	0.813	0.929	11.544	0.448	0.448	0.000	0.000	0.000	0.000
118	A	125	VAL	0	0.080	0.035	14.010	0.044	0.044	0.000	0.000	0.000	0.000
119	A	126	LEU	0	0.044	0.025	7.280	0.048	0.048	0.000	0.000	0.000	0.000
120	A	127	LYS	1	0.845	0.915	10.788	0.547	0.547	0.000	0.000	0.000	0.000
121	A	128	LEU	0	-0.054	-0.027	12.596	0.128	0.128	0.000	0.000	0.000	0.000
122	A	129	LEU	0	0.014	0.006	13.593	0.059	0.059	0.000	0.000	0.000	0.000
123	A	130	TYR	0	-0.078	-0.039	9.067	0.061	0.061	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:TRP)