FMO DATABASE

FMODB ID: JLZQ9

Calculation Name: 2Z0W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z0W

Chain ID: A

ChEMBL ID:

UniProt ID: Q8N3C7

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptH
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	72
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-395556.221559
FMO2-HF: Nuclear repulsion	367915.810508
FMO2-HF: Total energy	-27640.411051
FMO2-MP2: Total energy	-27722.566996

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:11:LEU)

Summations of interaction energy for fragment #1(A:11: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.
-6.22	-5.979	11.407	-6.584	-5.062	-0.035

Interaction energy analysis for fragmet #1(A:11:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.023

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	13	LEU	0	0.033	0.004	3.798	-1.726	0.075	-0.024	-0.874	-0.903	0.005
4	A	14	GLY	0	-0.010	-0.004	6.730	0.070	0.070	0.000	0.000	0.000	0.000
5	A	15	GLU	-1	-0.878	-0.917	2.050	-5.204	-7.336	11.072	-5.555	-3.384	-0.040
6	A	16	ARG	1	0.923	0.961	5.705	0.817	0.817	0.000	0.000	0.000	0.000
7	A	17	VAL	0	0.027	0.012	2.517	-0.757	-0.185	0.359	-0.155	-0.775	0.000
8	A	18	LEU	0	-0.025	-0.015	5.711	0.161	0.161	0.000	0.000	0.000	0.000
9	A	19	VAL	0	0.013	0.009	6.233	0.046	0.046	0.000	0.000	0.000	0.000
10	A	20	VAL	0	-0.002	0.000	8.270	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	21	GLY	0	0.033	0.007	10.566	0.025	0.025	0.000	0.000	0.000	0.000
12	A	22	GLN	0	-0.035	-0.013	13.768	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	23	ARG	1	0.923	0.961	16.420	0.101	0.101	0.000	0.000	0.000	0.000
14	A	24	LEU	0	0.050	0.040	20.355	0.003	0.003	0.000	0.000	0.000	0.000
15	A	25	GLY	0	0.033	-0.006	23.898	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	26	THR	0	-0.019	0.007	26.667	0.006	0.006	0.000	0.000	0.000	0.000
17	A	27	ILE	0	-0.013	-0.007	29.198	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.862	0.902	30.961	0.038	0.038	0.000	0.000	0.000	0.000
19	A	29	PHE	0	0.018	0.007	31.744	0.000	0.000	0.000	0.000	0.000	0.000
20	A	30	PHE	0	0.028	0.004	30.547	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	31	GLY	0	0.015	0.025	32.665	0.003	0.003	0.000	0.000	0.000	0.000
22	A	32	THR	0	-0.007	0.005	32.686	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	33	THR	0	-0.014	-0.010	30.208	0.000	0.000	0.000	0.000	0.000	0.000
24	A	34	ASN	0	0.018	-0.007	33.466	0.002	0.002	0.000	0.000	0.000	0.000
25	A	35	PHE	0	-0.020	-0.007	26.677	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	36	ALA	0	0.011	-0.006	27.487	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	37	PRO	0	0.022	0.040	28.572	0.005	0.005	0.000	0.000	0.000	0.000
28	A	38	GLY	0	0.020	0.009	29.307	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	39	TYR	0	-0.006	-0.005	30.191	0.000	0.000	0.000	0.000	0.000	0.000
30	A	40	TRP	0	-0.040	-0.040	23.698	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	41	TYR	0	0.051	0.023	27.124	0.004	0.004	0.000	0.000	0.000	0.000
32	A	42	GLY	0	-0.011	-0.004	27.589	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	43	ILE	0	-0.074	-0.057	24.965	0.005	0.005	0.000	0.000	0.000	0.000
34	A	44	GLU	-1	-0.801	-0.881	27.575	-0.050	-0.050	0.000	0.000	0.000	0.000
35	A	45	LEU	0	-0.060	-0.054	22.604	0.003	0.003	0.000	0.000	0.000	0.000
36	A	46	GLU	-1	-0.850	-0.929	25.924	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	47	LYS	1	0.953	0.980	22.085	0.059	0.059	0.000	0.000	0.000	0.000
38	A	48	PRO	0	0.014	0.025	24.887	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	49	HIS	0	-0.101	-0.068	19.225	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	50	GLY	0	0.017	-0.013	20.997	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	51	LYS	1	0.876	0.919	18.829	0.136	0.136	0.000	0.000	0.000	0.000
42	A	52	ASN	0	-0.025	-0.013	24.524	0.003	0.003	0.000	0.000	0.000	0.000
43	A	53	ASP	-1	-0.814	-0.886	28.271	-0.066	-0.066	0.000	0.000	0.000	0.000
44	A	54	GLY	0	0.068	0.041	30.605	0.005	0.005	0.000	0.000	0.000	0.000
45	A	55	SER	0	-0.035	-0.043	32.195	0.003	0.003	0.000	0.000	0.000	0.000
46	A	56	VAL	0	-0.038	-0.033	28.882	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	57	GLY	0	-0.008	-0.006	31.432	0.003	0.003	0.000	0.000	0.000	0.000
48	A	58	GLY	0	0.010	0.011	33.253	0.002	0.002	0.000	0.000	0.000	0.000
49	A	59	VAL	0	-0.021	0.003	35.055	0.004	0.004	0.000	0.000	0.000	0.000
50	A	60	GLN	0	0.006	-0.010	34.772	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	61	TYR	0	-0.013	0.012	32.755	0.000	0.000	0.000	0.000	0.000	0.000
52	A	62	PHE	0	-0.022	-0.005	29.510	0.003	0.003	0.000	0.000	0.000	0.000
53	A	63	SER	0	-0.007	0.010	35.096	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	64	CYS	0	-0.017	0.005	31.159	0.002	0.002	0.000	0.000	0.000	0.000
55	A	65	SER	0	0.049	0.033	32.111	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	66	PRO	0	0.083	0.019	30.715	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	67	ARG	1	0.945	0.968	25.698	0.095	0.095	0.000	0.000	0.000	0.000
58	A	68	TYR	0	-0.011	0.028	25.508	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	69	GLY	0	0.061	0.050	27.250	0.004	0.004	0.000	0.000	0.000	0.000
60	A	70	ILE	0	-0.077	-0.043	20.900	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	71	PHE	0	0.044	0.034	24.594	0.007	0.007	0.000	0.000	0.000	0.000
62	A	72	ALA	0	-0.072	-0.043	22.372	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	73	PRO	0	0.035	0.031	21.980	0.005	0.005	0.000	0.000	0.000	0.000
64	A	74	PRO	0	0.099	0.020	24.010	0.001	0.001	0.000	0.000	0.000	0.000
65	A	75	SER	0	-0.034	0.002	21.336	0.001	0.001	0.000	0.000	0.000	0.000
66	A	76	ARG	1	0.894	0.947	17.785	0.088	0.088	0.000	0.000	0.000	0.000
67	A	77	VAL	0	-0.028	-0.003	20.857	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	78	GLN	0	0.029	0.014	21.987	0.006	0.006	0.000	0.000	0.000	0.000
69	A	79	ARG	1	0.905	0.971	24.502	0.003	0.003	0.000	0.000	0.000	0.000
70	A	80	VAL	0	0.066	0.004	25.426	0.003	0.003	0.000	0.000	0.000	0.000
71	A	81	THR	0	-0.064	-0.028	26.232	0.002	0.002	0.000	0.000	0.000	0.000
72	A	82	ASP	-1	-0.910	-0.937	23.538	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:LEU)