FMO DATABASE

FMODB ID: 395JL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-395343.863151
FMO2-HF: Nuclear repulsion	367703.107069
FMO2-HF: Total energy	-27640.756082
FMO2-MP2: Total energy	-27722.858445

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.
-8.494	-4.225	4.163	-4.233	-4.198	-0.028

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 : -0.018 / q_NPA : -0.017

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	0.039	0.007	3.798	-1.608	0.207	-0.024	-0.882	-0.908	0.005
4	A	14	GLY	0	-0.014	-0.006	6.816	0.050	0.050	0.000	0.000	0.000	0.000
5	A	15	GLU	-1	-0.890	-0.931	2.299	-7.458	-5.649	4.069	-3.232	-2.646	-0.033
6	A	16	ARG	1	0.929	0.966	5.660	0.781	0.781	0.000	0.000	0.000	0.000
7	A	17	VAL	0	0.026	0.006	2.915	-0.754	-0.109	0.118	-0.119	-0.644	0.000
8	A	18	LEU	0	-0.025	-0.012	5.818	0.127	0.127	0.000	0.000	0.000	0.000
9	A	19	VAL	0	0.014	0.009	6.316	0.046	0.046	0.000	0.000	0.000	0.000
10	A	20	VAL	0	-0.004	0.000	8.394	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	21	GLY	0	0.031	0.006	10.608	0.024	0.024	0.000	0.000	0.000	0.000
12	A	22	GLN	0	-0.030	-0.009	13.838	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	23	ARG	1	0.892	0.949	16.553	0.090	0.090	0.000	0.000	0.000	0.000
14	A	24	LEU	0	0.037	0.035	20.450	0.003	0.003	0.000	0.000	0.000	0.000
15	A	25	GLY	0	0.032	-0.009	23.985	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	26	THR	0	-0.026	0.004	26.751	0.006	0.006	0.000	0.000	0.000	0.000
17	A	27	ILE	0	-0.015	-0.011	29.027	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.865	0.918	31.004	0.031	0.031	0.000	0.000	0.000	0.000
19	A	29	PHE	0	0.021	0.009	31.640	0.000	0.000	0.000	0.000	0.000	0.000
20	A	30	PHE	0	0.023	-0.002	30.441	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	31	GLY	0	0.014	0.024	32.656	0.002	0.002	0.000	0.000	0.000	0.000
22	A	32	THR	0	-0.002	0.006	32.675	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	33	THR	0	-0.023	-0.012	30.248	0.000	0.000	0.000	0.000	0.000	0.000
24	A	34	ASN	0	0.042	0.017	33.470	0.001	0.001	0.000	0.000	0.000	0.000
25	A	35	PHE	0	-0.013	0.001	27.014	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	36	ALA	0	0.012	0.000	27.458	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	37	PRO	0	0.021	0.032	28.624	0.004	0.004	0.000	0.000	0.000	0.000
28	A	38	GLY	0	0.016	0.009	29.261	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	39	TYR	0	-0.002	-0.004	30.149	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	40	TRP	0	-0.048	-0.039	23.736	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	41	TYR	0	0.051	0.024	26.932	0.003	0.003	0.000	0.000	0.000	0.000
32	A	42	GLY	0	-0.006	-0.004	27.615	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	43	ILE	0	-0.072	-0.057	24.950	0.004	0.004	0.000	0.000	0.000	0.000
34	A	44	GLU	-1	-0.784	-0.885	27.662	-0.043	-0.043	0.000	0.000	0.000	0.000
35	A	45	LEU	0	-0.057	-0.054	22.417	0.003	0.003	0.000	0.000	0.000	0.000
36	A	46	GLU	-1	-0.846	-0.928	25.983	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	47	LYS	1	0.944	0.974	22.116	0.045	0.045	0.000	0.000	0.000	0.000
38	A	48	PRO	0	0.024	0.034	24.983	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	49	HIS	0	-0.078	-0.063	20.057	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	50	GLY	0	0.022	-0.009	21.147	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	51	LYS	1	0.885	0.923	18.828	0.123	0.123	0.000	0.000	0.000	0.000
42	A	52	ASN	0	-0.027	-0.010	24.653	0.002	0.002	0.000	0.000	0.000	0.000
43	A	53	ASP	-1	-0.811	-0.886	28.394	-0.058	-0.058	0.000	0.000	0.000	0.000
44	A	54	GLY	0	0.072	0.038	30.715	0.004	0.004	0.000	0.000	0.000	0.000
45	A	55	SER	0	-0.051	-0.046	32.289	0.003	0.003	0.000	0.000	0.000	0.000
46	A	56	VAL	0	-0.027	-0.030	29.086	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	57	GLY	0	-0.008	-0.005	31.510	0.002	0.002	0.000	0.000	0.000	0.000
48	A	58	GLY	0	0.012	0.013	33.336	0.002	0.002	0.000	0.000	0.000	0.000
49	A	59	VAL	0	-0.014	0.000	35.186	0.004	0.004	0.000	0.000	0.000	0.000
50	A	60	GLN	0	-0.001	-0.009	34.842	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	61	TYR	0	-0.030	-0.016	32.789	0.000	0.000	0.000	0.000	0.000	0.000
52	A	62	PHE	0	-0.019	-0.005	29.458	0.003	0.003	0.000	0.000	0.000	0.000
53	A	63	SER	0	-0.022	0.001	35.185	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	64	CYS	0	-0.026	0.010	31.296	0.002	0.002	0.000	0.000	0.000	0.000
55	A	65	SER	0	0.054	0.035	32.251	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	66	PRO	0	0.073	0.010	30.894	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	67	ARG	1	0.947	0.972	25.754	0.085	0.085	0.000	0.000	0.000	0.000
58	A	68	TYR	0	-0.017	0.029	25.674	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	69	GLY	0	0.068	0.052	27.370	0.004	0.004	0.000	0.000	0.000	0.000
60	A	70	ILE	0	-0.092	-0.053	20.862	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	71	PHE	0	0.052	0.039	24.664	0.006	0.006	0.000	0.000	0.000	0.000
62	A	72	ALA	0	-0.068	-0.040	22.385	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	73	PRO	0	0.050	0.039	21.991	0.004	0.004	0.000	0.000	0.000	0.000
64	A	74	PRO	0	0.091	0.022	23.975	0.001	0.001	0.000	0.000	0.000	0.000
65	A	75	SER	0	-0.019	0.003	21.458	0.002	0.002	0.000	0.000	0.000	0.000
66	A	76	ARG	1	0.881	0.939	17.723	0.070	0.070	0.000	0.000	0.000	0.000
67	A	77	VAL	0	-0.036	-0.007	20.819	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	78	GLN	0	0.026	0.016	21.814	0.005	0.005	0.000	0.000	0.000	0.000
69	A	79	ARG	1	0.901	0.960	24.476	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	80	VAL	0	0.059	0.005	25.439	0.003	0.003	0.000	0.000	0.000	0.000
71	A	81	THR	0	-0.076	-0.029	26.234	0.002	0.002	0.000	0.000	0.000	0.000
72	A	82	ASP	-1	-0.877	-0.922	23.529	0.016	0.016	0.000	0.000	0.000	0.000

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