FMO DATABASE

FMODB ID: 53Z5Z

Calculation Name: 3ZIG-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZIG

Chain ID: A

ChEMBL ID:

UniProt ID: I6V3Q6

Base Structure: X-ray

Registration Date: 2021-09-07

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:

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	84
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-527462.785071
FMO2-HF: Nuclear repulsion	496321.953386
FMO2-HF: Total energy	-31140.831685
FMO2-MP2: Total energy	-31232.873034

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:48:ACE )

Summations of interaction energy for fragment #1(A:48:ACE )

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.
0.905	1.689	-0.006	-0.373	-0.405	0

Interaction energy analysis for fragmet #1(A:48:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.009

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].
3	A	50	VAL	0	-0.009	0.013	3.830	0.949	1.733	-0.006	-0.373	-0.405
4	A	51	VAL	0	0.054	0.037	7.166	0.014	0.014	0.000	0.000	0.000
5	A	52	TYR	0	-0.024	-0.012	9.518	0.118	0.118	0.000	0.000	0.000
6	A	53	ILE	0	0.010	0.008	13.271	0.026	0.026	0.000	0.000	0.000
7	A	54	LYS	1	0.887	0.957	16.192	0.258	0.258	0.000	0.000	0.000
8	A	55	LYS	1	0.955	0.978	18.965	0.105	0.105	0.000	0.000	0.000
9	A	56	ILE	0	-0.016	-0.012	21.972	-0.007	-0.007	0.000	0.000	0.000
10	A	57	VAL	0	0.023	0.018	25.011	0.007	0.007	0.000	0.000	0.000
11	A	58	ILE	0	-0.024	-0.006	27.133	-0.003	-0.003	0.000	0.000	0.000
12	A	59	SER	0	-0.025	-0.014	30.160	0.005	0.005	0.000	0.000	0.000
13	A	60	THR	0	-0.007	-0.004	32.415	0.004	0.004	0.000	0.000	0.000
14	A	61	HIS	0	0.041	-0.001	32.292	0.000	0.000	0.000	0.000	0.000
15	A	62	ALA	0	0.042	0.018	30.697	-0.002	-0.002	0.000	0.000	0.000
16	A	63	ASP	-1	-0.811	-0.908	28.006	-0.082	-0.082	0.000	0.000	0.000
17	A	64	LEU	0	0.041	0.011	26.441	-0.006	-0.006	0.000	0.000	0.000
18	A	65	LYS	1	0.931	0.971	24.784	0.108	0.108	0.000	0.000	0.000
19	A	66	ARG	1	0.928	0.978	23.374	0.091	0.091	0.000	0.000	0.000
20	A	67	VAL	0	0.030	0.013	21.609	-0.015	-0.015	0.000	0.000	0.000
21	A	68	SER	0	-0.018	-0.003	20.168	-0.015	-0.015	0.000	0.000	0.000
22	A	69	ASP	-1	-0.882	-0.959	19.340	-0.158	-0.158	0.000	0.000	0.000
23	A	70	GLU	-1	-0.876	-0.943	17.154	-0.270	-0.270	0.000	0.000	0.000
24	A	71	LEU	0	-0.015	-0.005	15.371	-0.036	-0.036	0.000	0.000	0.000
25	A	72	LYS	1	0.939	0.965	14.640	0.122	0.122	0.000	0.000	0.000
26	A	73	SER	0	-0.084	-0.025	13.688	-0.028	-0.028	0.000	0.000	0.000
27	A	74	GLY	0	0.025	0.016	10.446	-0.114	-0.114	0.000	0.000	0.000
28	A	75	ASN	0	-0.061	-0.038	10.934	-0.059	-0.059	0.000	0.000	0.000
29	A	76	ILE	0	0.029	0.012	13.069	0.044	0.044	0.000	0.000	0.000
30	A	77	VAL	0	-0.020	-0.012	15.446	-0.014	-0.014	0.000	0.000	0.000
31	A	78	ILE	0	-0.039	-0.015	19.159	0.020	0.020	0.000	0.000	0.000
32	A	79	VAL	0	0.020	-0.005	22.020	-0.007	-0.007	0.000	0.000	0.000
33	A	80	GLU	-1	-0.904	-0.934	25.062	-0.041	-0.041	0.000	0.000	0.000
34	A	81	LEU	0	-0.003	-0.026	28.408	-0.003	-0.003	0.000	0.000	0.000
35	A	82	THR	0	0.031	-0.019	31.403	0.002	0.002	0.000	0.000	0.000
36	A	83	PRO	0	-0.029	-0.001	33.058	0.003	0.003	0.000	0.000	0.000
37	A	84	LEU	0	-0.040	-0.037	32.920	0.002	0.002	0.000	0.000	0.000
38	A	85	GLU	-1	-0.856	-0.922	35.129	-0.024	-0.024	0.000	0.000	0.000
39	A	86	GLN	0	-0.044	-0.014	37.580	0.002	0.002	0.000	0.000	0.000
40	A	87	LYS	1	0.934	0.964	39.412	0.032	0.032	0.000	0.000	0.000
41	A	88	PRO	0	0.084	0.042	39.543	-0.001	-0.001	0.000	0.000	0.000
42	A	89	GLU	-1	-0.861	-0.935	38.898	-0.018	-0.018	0.000	0.000	0.000
43	A	90	LEU	0	-0.045	-0.013	36.715	-0.001	-0.001	0.000	0.000	0.000
44	A	91	LEU	0	-0.010	-0.005	33.399	-0.002	-0.002	0.000	0.000	0.000
45	A	92	LYS	1	0.947	0.972	34.096	0.014	0.014	0.000	0.000	0.000
46	A	93	LYS	1	0.980	0.999	34.464	0.035	0.035	0.000	0.000	0.000
47	A	94	ILE	0	0.007	-0.003	30.486	-0.002	-0.002	0.000	0.000	0.000
48	A	95	ALA	0	0.010	0.004	29.933	-0.003	-0.003	0.000	0.000	0.000
49	A	96	GLU	-1	-0.901	-0.957	29.351	-0.019	-0.019	0.000	0.000	0.000
50	A	97	GLN	0	-0.013	-0.016	29.429	0.000	0.000	0.000	0.000	0.000
51	A	98	LEU	0	-0.027	-0.004	25.052	-0.005	-0.005	0.000	0.000	0.000
52	A	99	MET	0	0.012	0.011	24.709	-0.001	-0.001	0.000	0.000	0.000
53	A	100	THR	0	-0.008	0.001	25.178	0.003	0.003	0.000	0.000	0.000
54	A	101	THR	0	-0.062	-0.036	21.851	-0.004	-0.004	0.000	0.000	0.000
55	A	102	ALA	0	0.012	-0.001	20.569	-0.008	-0.008	0.000	0.000	0.000
56	A	103	SER	0	0.024	0.016	20.381	0.004	0.004	0.000	0.000	0.000
57	A	104	ILE	0	-0.058	-0.021	21.901	0.003	0.003	0.000	0.000	0.000
58	A	105	ILE	0	-0.096	-0.038	16.720	-0.004	-0.004	0.000	0.000	0.000
59	A	106	GLY	0	0.010	0.003	17.109	-0.006	-0.006	0.000	0.000	0.000
60	A	107	GLY	0	-0.019	0.002	16.691	0.012	0.012	0.000	0.000	0.000
61	A	108	ASP	-1	-0.847	-0.936	17.630	0.039	0.039	0.000	0.000	0.000
62	A	109	TYR	0	-0.007	-0.022	19.709	-0.017	-0.017	0.000	0.000	0.000
63	A	110	ALA	0	-0.002	-0.004	22.660	0.010	0.010	0.000	0.000	0.000
64	A	111	LYS	1	0.958	1.001	24.592	0.003	0.003	0.000	0.000	0.000
65	A	112	ILE	0	-0.032	-0.020	23.044	0.005	0.005	0.000	0.000	0.000
66	A	113	CYS	0	-0.027	-0.003	26.498	0.004	0.004	0.000	0.000	0.000
67	A	114	GLY	0	-0.035	-0.033	29.721	-0.001	-0.001	0.000	0.000	0.000
68	A	115	SER	0	0.036	0.038	33.166	-0.001	-0.001	0.000	0.000	0.000
69	A	116	PRO	0	0.035	-0.015	30.879	0.001	0.001	0.000	0.000	0.000
70	A	117	LEU	0	0.014	0.030	31.173	0.002	0.002	0.000	0.000	0.000
71	A	118	LYS	1	0.919	0.960	26.343	0.038	0.038	0.000	0.000	0.000
72	A	119	VAL	0	0.017	0.013	24.926	0.008	0.008	0.000	0.000	0.000
73	A	120	ILE	0	-0.044	-0.021	18.395	-0.010	-0.010	0.000	0.000	0.000
74	A	121	LEU	0	-0.003	-0.006	19.975	0.010	0.010	0.000	0.000	0.000
75	A	122	THR	0	-0.023	-0.015	14.926	-0.022	-0.022	0.000	0.000	0.000
76	A	123	PRO	0	0.017	0.022	11.849	0.017	0.017	0.000	0.000	0.000
77	A	124	PRO	0	0.050	0.017	12.630	0.028	0.028	0.000	0.000	0.000
78	A	125	GLU	-1	-0.953	-0.972	7.664	-0.159	-0.159	0.000	0.000	0.000
79	A	126	ILE	0	-0.047	-0.020	10.005	0.077	0.077	0.000	0.000	0.000
80	A	127	LYS	1	0.984	0.994	12.305	-0.112	-0.112	0.000	0.000	0.000
81	A	128	ILE	0	-0.034	-0.008	15.628	0.010	0.010	0.000	0.000	0.000
82	A	129	ALA	0	-0.046	-0.018	18.258	0.004	0.004	0.000	0.000	0.000
83	A	130	LYS	1	0.938	0.944	19.782	-0.051	-0.051	0.000	0.000	0.000
84	A	131	NME	0	0.042	0.045	23.391	-0.003	-0.003	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:48:ACE )