FMO DATABASE

FMODB ID: LZ2N9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-395611.041158
FMO2-HF: Nuclear repulsion	367970.062293
FMO2-HF: Total energy	-27640.978865
FMO2-MP2: Total energy	-27723.093182

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.
-13.166	-10.939	8.479	-4.968	-5.738	-0.049

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 : -0.031 / q_NPA : -0.024

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	0.027	0.000	3.876	-1.469	0.091	-0.013	-0.781	-0.766	0.004
4	A	14	GLY	0	0.003	0.004	6.810	0.138	0.138	0.000	0.000	0.000	0.000
5	A	15	GLU	-1	-0.885	-0.920	1.999	-12.230	-12.313	7.872	-3.958	-3.831	-0.052
6	A	16	ARG	1	0.923	0.956	5.207	0.833	0.897	-0.001	-0.001	-0.062	0.000
7	A	17	VAL	0	0.042	0.024	2.453	-0.903	-0.217	0.621	-0.228	-1.079	-0.001
8	A	18	LEU	0	-0.028	-0.022	5.564	0.095	0.095	0.000	0.000	0.000	0.000
9	A	19	VAL	0	0.005	0.005	6.814	0.062	0.062	0.000	0.000	0.000	0.000
10	A	20	VAL	0	0.004	0.005	8.240	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	21	GLY	0	0.030	0.010	10.300	0.020	0.020	0.000	0.000	0.000	0.000
12	A	22	GLN	0	-0.030	-0.009	13.518	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	23	ARG	1	0.865	0.915	16.612	0.089	0.089	0.000	0.000	0.000	0.000
14	A	24	LEU	0	0.045	0.047	20.437	0.004	0.004	0.000	0.000	0.000	0.000
15	A	25	GLY	0	0.025	-0.008	24.004	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	26	THR	0	-0.038	-0.002	26.857	0.006	0.006	0.000	0.000	0.000	0.000
17	A	27	ILE	0	0.005	0.000	29.190	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.814	0.894	30.962	0.033	0.033	0.000	0.000	0.000	0.000
19	A	29	PHE	0	0.034	0.027	31.710	0.001	0.001	0.000	0.000	0.000	0.000
20	A	30	PHE	0	0.010	-0.013	30.254	0.000	0.000	0.000	0.000	0.000	0.000
21	A	31	GLY	0	0.023	0.026	32.670	0.002	0.002	0.000	0.000	0.000	0.000
22	A	32	THR	0	0.004	0.012	32.576	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	33	THR	0	-0.021	-0.014	30.247	0.000	0.000	0.000	0.000	0.000	0.000
24	A	34	ASN	0	0.035	0.021	33.430	0.001	0.001	0.000	0.000	0.000	0.000
25	A	35	PHE	0	-0.004	0.007	27.068	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	36	ALA	0	-0.007	-0.008	27.231	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	37	PRO	0	0.031	0.036	28.331	0.004	0.004	0.000	0.000	0.000	0.000
28	A	38	GLY	0	0.015	0.009	29.088	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	39	TYR	0	-0.003	-0.009	30.115	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	40	TRP	0	-0.049	-0.043	23.655	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	41	TYR	0	0.052	0.021	27.078	0.002	0.002	0.000	0.000	0.000	0.000
32	A	42	GLY	0	-0.001	-0.007	27.854	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	43	ILE	0	-0.030	-0.026	25.092	0.005	0.005	0.000	0.000	0.000	0.000
34	A	44	GLU	-1	-0.780	-0.887	27.950	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	45	LEU	0	-0.030	-0.033	22.260	0.004	0.004	0.000	0.000	0.000	0.000
36	A	46	GLU	-1	-0.815	-0.910	25.547	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	47	LYS	1	0.869	0.929	22.969	0.048	0.048	0.000	0.000	0.000	0.000
38	A	48	PRO	0	0.011	0.014	25.284	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	49	HIS	0	-0.039	-0.027	20.410	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	50	GLY	0	0.000	0.013	21.034	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	51	LYS	1	0.878	0.918	19.059	0.123	0.123	0.000	0.000	0.000	0.000
42	A	52	ASN	0	-0.008	0.004	24.959	0.002	0.002	0.000	0.000	0.000	0.000
43	A	53	ASP	-1	-0.777	-0.876	28.750	-0.060	-0.060	0.000	0.000	0.000	0.000
44	A	54	GLY	0	0.082	0.039	31.138	0.004	0.004	0.000	0.000	0.000	0.000
45	A	55	SER	0	-0.056	-0.050	32.534	0.003	0.003	0.000	0.000	0.000	0.000
46	A	56	VAL	0	-0.023	-0.029	29.109	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	57	GLY	0	-0.007	-0.002	31.554	0.003	0.003	0.000	0.000	0.000	0.000
48	A	58	GLY	0	0.019	0.019	33.510	0.002	0.002	0.000	0.000	0.000	0.000
49	A	59	VAL	0	-0.011	-0.002	35.233	0.003	0.003	0.000	0.000	0.000	0.000
50	A	60	GLN	0	-0.001	-0.010	34.853	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	61	TYR	0	-0.021	-0.022	32.997	0.000	0.000	0.000	0.000	0.000	0.000
52	A	62	PHE	0	-0.050	-0.014	29.436	0.003	0.003	0.000	0.000	0.000	0.000
53	A	63	SER	0	-0.022	0.001	35.382	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	64	CYS	0	-0.038	0.009	31.368	0.001	0.001	0.000	0.000	0.000	0.000
55	A	65	SER	0	0.060	0.045	32.165	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	66	PRO	0	0.043	0.001	30.979	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	67	ARG	1	0.921	0.964	26.139	0.090	0.090	0.000	0.000	0.000	0.000
58	A	68	TYR	0	0.001	0.012	25.867	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	69	GLY	0	0.079	0.047	26.978	0.003	0.003	0.000	0.000	0.000	0.000
60	A	70	ILE	0	-0.082	-0.052	20.904	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	71	PHE	0	0.053	0.026	24.663	0.006	0.006	0.000	0.000	0.000	0.000
62	A	72	ALA	0	-0.041	-0.032	22.813	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	73	PRO	0	0.049	0.053	22.345	0.004	0.004	0.000	0.000	0.000	0.000
64	A	74	PRO	0	0.084	0.015	24.030	0.000	0.000	0.000	0.000	0.000	0.000
65	A	75	SER	0	-0.023	-0.001	21.349	0.002	0.002	0.000	0.000	0.000	0.000
66	A	76	ARG	1	0.853	0.930	18.002	0.062	0.062	0.000	0.000	0.000	0.000
67	A	77	VAL	0	-0.033	-0.010	20.880	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	78	GLN	0	0.027	0.021	21.588	0.004	0.004	0.000	0.000	0.000	0.000
69	A	79	ARG	1	0.892	0.955	24.582	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	80	VAL	0	0.021	-0.011	25.154	0.003	0.003	0.000	0.000	0.000	0.000
71	A	81	THR	0	-0.056	-0.040	26.263	0.001	0.001	0.000	0.000	0.000	0.000
72	A	82	ASP	-1	-0.841	-0.888	23.821	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)