FMO DATABASE

FMODB ID: 664LZ

Calculation Name: 2ZI0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZI0

Chain ID: A

ChEMBL ID:

UniProt ID: Q8UYT3

Base Structure: X-ray

Registration Date: 2023-03-14

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	60
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-292655.619485
FMO2-HF: Nuclear repulsion	267262.291589
FMO2-HF: Total energy	-25393.327896
FMO2-MP2: Total energy	-25468.388001

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:5:GLU)

Summations of interaction energy for fragment #1(A:5:GLU)

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.
-135.929	-134.454	-0.002	-0.632	-0.841	0.003

Interaction energy analysis for fragmet #1(A:5:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.868 / q_NPA : -0.952

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	7	PRO	0	0.029	0.028	3.862	-3.888	-2.413	-0.002	-0.632	-0.841	0.003
4	A	8	LEU	0	0.065	0.011	5.850	-2.276	-2.276	0.000	0.000	0.000	0.000
5	A	9	HIS	0	0.017	-0.008	7.992	-1.373	-1.373	0.000	0.000	0.000	0.000
6	A	10	GLU	-1	-0.761	-0.860	9.197	19.963	19.963	0.000	0.000	0.000	0.000
7	A	11	ILE	0	0.004	0.011	6.261	-2.106	-2.106	0.000	0.000	0.000	0.000
8	A	12	ILE	0	0.030	0.013	10.577	-1.960	-1.960	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.994	0.984	13.566	-20.466	-20.466	0.000	0.000	0.000	0.000
10	A	14	LYS	1	0.874	0.967	11.960	-24.031	-24.031	0.000	0.000	0.000	0.000
11	A	15	LEU	0	0.021	0.006	14.200	-1.432	-1.432	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.887	-0.942	16.647	15.314	15.314	0.000	0.000	0.000	0.000
13	A	17	ARG	1	0.831	0.885	13.660	-21.158	-21.158	0.000	0.000	0.000	0.000
14	A	18	MET	0	-0.035	-0.021	16.694	-0.408	-0.408	0.000	0.000	0.000	0.000
15	A	19	ASN	0	-0.009	-0.002	20.095	-0.961	-0.961	0.000	0.000	0.000	0.000
16	A	20	GLN	0	0.051	0.021	22.457	-0.458	-0.458	0.000	0.000	0.000	0.000
17	A	21	LYS	1	0.925	0.970	22.661	-14.009	-14.009	0.000	0.000	0.000	0.000
18	A	22	LYS	1	1.031	1.017	21.831	-14.847	-14.847	0.000	0.000	0.000	0.000
19	A	23	GLN	0	-0.022	-0.011	26.285	-0.305	-0.305	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.044	0.020	28.155	-0.528	-0.528	0.000	0.000	0.000	0.000
21	A	25	GLN	0	-0.037	-0.010	26.776	-0.146	-0.146	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.988	0.997	28.380	-11.112	-11.112	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.945	0.975	32.305	-9.545	-9.545	0.000	0.000	0.000	0.000
24	A	28	ARG	1	0.957	0.962	29.393	-10.584	-10.584	0.000	0.000	0.000	0.000
25	A	29	HIS	0	0.050	0.033	34.642	-0.324	-0.324	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.971	0.973	36.352	-8.660	-8.660	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.040	-0.015	37.668	-0.226	-0.226	0.000	0.000	0.000	0.000
28	A	32	ASN	0	0.119	0.054	38.527	-0.201	-0.201	0.000	0.000	0.000	0.000
29	A	33	ARG	1	0.692	0.829	38.977	-8.137	-8.137	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.962	0.981	42.327	-7.216	-7.216	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.953	-0.976	43.978	7.188	7.188	0.000	0.000	0.000	0.000
32	A	36	ARG	1	0.912	0.947	41.555	-7.630	-7.630	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.028	0.025	47.341	-0.089	-0.089	0.000	0.000	0.000	0.000
34	A	38	HIS	0	0.023	0.023	42.700	0.094	0.094	0.000	0.000	0.000	0.000
35	A	39	LYS	1	0.889	0.930	44.189	-6.569	-6.569	0.000	0.000	0.000	0.000
36	A	40	SER	0	0.024	-0.016	42.016	-0.069	-0.069	0.000	0.000	0.000	0.000
37	A	41	PRO	0	0.105	0.032	44.140	-0.041	-0.041	0.000	0.000	0.000	0.000
38	A	42	SER	0	-0.029	-0.002	41.260	-0.092	-0.092	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.801	-0.845	40.432	7.930	7.930	0.000	0.000	0.000	0.000
40	A	44	GLN	0	-0.041	-0.018	44.043	0.040	0.040	0.000	0.000	0.000	0.000
41	A	45	ARG	1	1.003	1.012	45.811	-7.013	-7.013	0.000	0.000	0.000	0.000
42	A	46	ARG	1	0.966	0.988	40.262	-7.878	-7.878	0.000	0.000	0.000	0.000
43	A	47	SER	0	-0.047	-0.034	46.485	-0.062	-0.062	0.000	0.000	0.000	0.000
44	A	48	GLU	-1	-0.792	-0.887	48.222	6.180	6.180	0.000	0.000	0.000	0.000
45	A	49	LEU	0	0.024	0.006	48.404	-0.085	-0.085	0.000	0.000	0.000	0.000
46	A	50	TRP	0	-0.028	-0.007	47.542	-0.070	-0.070	0.000	0.000	0.000	0.000
47	A	51	HIS	0	-0.014	-0.027	50.189	-0.082	-0.082	0.000	0.000	0.000	0.000
48	A	52	ALA	0	0.018	0.015	53.317	-0.092	-0.092	0.000	0.000	0.000	0.000
49	A	53	ARG	1	1.002	1.000	48.212	-6.489	-6.489	0.000	0.000	0.000	0.000
50	A	54	GLN	0	-0.035	-0.020	50.868	-0.059	-0.059	0.000	0.000	0.000	0.000
51	A	55	VAL	0	-0.011	0.013	54.904	-0.078	-0.078	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.923	-0.959	56.116	5.649	5.649	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.013	-0.019	52.533	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	58	SER	0	-0.055	-0.038	57.181	-0.044	-0.044	0.000	0.000	0.000	0.000
55	A	59	ALA	0	0.002	0.007	59.660	-0.075	-0.075	0.000	0.000	0.000	0.000
56	A	60	ILE	0	0.014	0.011	58.019	-0.064	-0.064	0.000	0.000	0.000	0.000
57	A	61	ASN	0	-0.033	-0.021	56.997	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	62	SER	0	-0.047	-0.025	61.251	-0.045	-0.045	0.000	0.000	0.000	0.000
59	A	63	ASP	-1	-0.974	-0.960	64.187	4.789	4.789	0.000	0.000	0.000	0.000
60	A	64	ASN	0	-0.097	-0.054	62.039	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLU)