FMO DATABASE

FMODB ID: 22M7R

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	OptHSide
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	-292153.090553
FMO2-HF: Nuclear repulsion	266760.009205
FMO2-HF: Total energy	-25393.081348
FMO2-MP2: Total energy	-25468.15405

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.
-129.545	-128.043	-0.01	-0.659	-0.833	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 : -0.895 / q_NPA : -0.958

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	0.037	0.030	3.828	-1.657	-0.155	-0.010	-0.659	-0.833	0.003
4	A	8	LEU	0	0.072	0.015	5.939	-1.479	-1.479	0.000	0.000	0.000	0.000
5	A	9	HIS	0	0.029	0.000	8.206	-1.186	-1.186	0.000	0.000	0.000	0.000
6	A	10	GLU	-1	-0.811	-0.897	8.750	20.064	20.064	0.000	0.000	0.000	0.000
7	A	11	ILE	0	0.000	0.002	6.507	-2.216	-2.216	0.000	0.000	0.000	0.000
8	A	12	ILE	0	0.016	0.009	10.546	-1.778	-1.778	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.980	0.977	13.523	-20.220	-20.220	0.000	0.000	0.000	0.000
10	A	14	LYS	1	0.877	0.967	12.505	-23.670	-23.670	0.000	0.000	0.000	0.000
11	A	15	LEU	0	0.044	0.007	14.412	-1.421	-1.421	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.881	-0.930	16.750	14.804	14.804	0.000	0.000	0.000	0.000
13	A	17	ARG	1	0.889	0.940	14.206	-19.863	-19.863	0.000	0.000	0.000	0.000
14	A	18	MET	0	-0.042	-0.028	16.953	-0.513	-0.513	0.000	0.000	0.000	0.000
15	A	19	ASN	0	0.005	-0.005	20.506	-0.875	-0.875	0.000	0.000	0.000	0.000
16	A	20	GLN	0	0.045	0.019	22.798	-0.351	-0.351	0.000	0.000	0.000	0.000
17	A	21	LYS	1	0.933	0.971	23.154	-13.428	-13.428	0.000	0.000	0.000	0.000
18	A	22	LYS	1	0.999	1.005	22.553	-14.317	-14.317	0.000	0.000	0.000	0.000
19	A	23	GLN	0	-0.002	-0.005	26.602	-0.315	-0.315	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.027	0.021	28.485	-0.509	-0.509	0.000	0.000	0.000	0.000
21	A	25	GLN	0	-0.028	-0.020	27.151	-0.198	-0.198	0.000	0.000	0.000	0.000
22	A	26	ARG	1	1.002	1.004	29.048	-10.883	-10.883	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.946	0.982	32.724	-9.333	-9.333	0.000	0.000	0.000	0.000
24	A	28	ARG	1	0.971	0.969	29.620	-10.478	-10.478	0.000	0.000	0.000	0.000
25	A	29	HIS	0	0.024	0.027	35.050	-0.307	-0.307	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.950	0.960	36.657	-8.573	-8.573	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.042	-0.027	38.385	-0.211	-0.211	0.000	0.000	0.000	0.000
28	A	32	ASN	0	0.100	0.049	38.591	-0.239	-0.239	0.000	0.000	0.000	0.000
29	A	33	ARG	1	0.715	0.836	39.532	-8.044	-8.044	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.955	0.976	42.838	-7.207	-7.207	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.940	-0.962	44.520	7.072	7.072	0.000	0.000	0.000	0.000
32	A	36	ARG	1	0.945	0.983	41.683	-7.574	-7.574	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.028	0.028	47.422	-0.114	-0.114	0.000	0.000	0.000	0.000
34	A	38	HIS	0	0.003	0.009	43.026	0.082	0.082	0.000	0.000	0.000	0.000
35	A	39	LYS	1	0.921	0.944	44.635	-6.547	-6.547	0.000	0.000	0.000	0.000
36	A	40	SER	0	-0.008	-0.032	42.164	-0.044	-0.044	0.000	0.000	0.000	0.000
37	A	41	PRO	0	0.130	0.043	44.271	-0.047	-0.047	0.000	0.000	0.000	0.000
38	A	42	SER	0	-0.027	-0.005	41.280	-0.118	-0.118	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.826	-0.866	40.842	7.834	7.834	0.000	0.000	0.000	0.000
40	A	44	GLN	0	-0.059	-0.022	44.193	0.039	0.039	0.000	0.000	0.000	0.000
41	A	45	ARG	1	1.053	1.021	44.913	-7.008	-7.008	0.000	0.000	0.000	0.000
42	A	46	ARG	1	0.950	0.982	40.490	-7.811	-7.811	0.000	0.000	0.000	0.000
43	A	47	SER	0	-0.048	-0.028	46.725	-0.060	-0.060	0.000	0.000	0.000	0.000
44	A	48	GLU	-1	-0.818	-0.893	48.566	6.093	6.093	0.000	0.000	0.000	0.000
45	A	49	LEU	0	0.025	0.008	48.505	-0.079	-0.079	0.000	0.000	0.000	0.000
46	A	50	TRP	0	-0.024	-0.009	47.636	-0.077	-0.077	0.000	0.000	0.000	0.000
47	A	51	HIS	0	-0.025	-0.038	50.403	-0.068	-0.068	0.000	0.000	0.000	0.000
48	A	52	ALA	0	0.021	0.023	53.532	-0.098	-0.098	0.000	0.000	0.000	0.000
49	A	53	ARG	1	1.004	1.003	48.003	-6.479	-6.479	0.000	0.000	0.000	0.000
50	A	54	GLN	0	-0.052	-0.033	50.822	-0.061	-0.061	0.000	0.000	0.000	0.000
51	A	55	VAL	0	-0.008	0.002	54.877	-0.073	-0.073	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.930	-0.961	56.879	5.544	5.544	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.009	-0.018	52.760	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	58	SER	0	-0.048	-0.033	57.424	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	59	ALA	0	-0.016	0.002	59.900	-0.083	-0.083	0.000	0.000	0.000	0.000
56	A	60	ILE	0	-0.001	0.006	58.216	-0.061	-0.061	0.000	0.000	0.000	0.000
57	A	61	ASN	0	-0.043	-0.021	57.501	-0.036	-0.036	0.000	0.000	0.000	0.000
58	A	62	SER	0	0.019	0.011	61.775	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	63	ASP	-1	-0.988	-0.970	64.676	4.746	4.746	0.000	0.000	0.000	0.000
60	A	64	ASN	0	-0.091	-0.041	61.863	-0.017	-0.017	0.000	0.000	0.000	0.000

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