FMO DATABASE

FMODB ID: M3KZZ

Calculation Name: 1ZX3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZX3

Chain ID: A

ChEMBL ID:

UniProt ID: Q82XL7

Base Structure: X-ray

Registration Date: 2023-06-21

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	86
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-551975.46192
FMO2-HF: Nuclear repulsion	515410.112089
FMO2-HF: Total energy	-36565.349831
FMO2-MP2: Total energy	-36671.630398

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:10:GLU)

Summations of interaction energy for fragment #1(A:10: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.
-9.465	-5.228	0.041	-1.966	-2.311	0.008

Interaction energy analysis for fragmet #1(A:10:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.994 / q_NPA : -1.009

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	12	GLN	0	0.021	0.003	3.268	-16.137	-12.044	0.042	-1.952	-2.183	0.008
4	A	13	GLN	0	-0.008	-0.002	4.860	-10.535	-10.391	-0.001	-0.014	-0.128	0.000
5	A	14	PRO	0	-0.043	-0.018	7.924	-0.307	-0.307	0.000	0.000	0.000	0.000
6	A	15	ASP	-1	-0.842	-0.900	11.247	25.332	25.332	0.000	0.000	0.000	0.000
7	A	16	PRO	0	-0.046	-0.017	12.580	-1.263	-1.263	0.000	0.000	0.000	0.000
8	A	17	MET	0	0.004	-0.013	15.471	-0.206	-0.206	0.000	0.000	0.000	0.000
9	A	18	ARG	1	0.856	0.918	18.501	-13.832	-13.832	0.000	0.000	0.000	0.000
10	A	19	LYS	1	0.978	0.991	12.733	-21.869	-21.869	0.000	0.000	0.000	0.000
11	A	20	ASN	0	0.001	0.005	18.080	-1.347	-1.347	0.000	0.000	0.000	0.000
12	A	21	TRP	0	0.005	-0.002	18.141	0.653	0.653	0.000	0.000	0.000	0.000
13	A	22	ILE	0	0.027	0.006	18.270	-0.664	-0.664	0.000	0.000	0.000	0.000
14	A	23	MET	0	-0.027	0.000	20.831	0.327	0.327	0.000	0.000	0.000	0.000
15	A	24	GLU	-1	-0.913	-0.968	19.970	14.986	14.986	0.000	0.000	0.000	0.000
16	A	25	ASN	0	-0.077	-0.034	24.012	-0.443	-0.443	0.000	0.000	0.000	0.000
17	A	26	MET	0	0.033	0.027	27.488	-0.073	-0.073	0.000	0.000	0.000	0.000
18	A	27	ASP	-1	-0.831	-0.926	29.306	8.650	8.650	0.000	0.000	0.000	0.000
19	A	28	SER	0	0.007	-0.006	33.119	0.007	0.007	0.000	0.000	0.000	0.000
20	A	29	GLY	0	0.044	0.036	34.781	-0.061	-0.061	0.000	0.000	0.000	0.000
21	A	30	VAL	0	-0.021	-0.021	33.673	-0.115	-0.115	0.000	0.000	0.000	0.000
22	A	31	ILE	0	0.030	0.024	30.087	0.024	0.024	0.000	0.000	0.000	0.000
23	A	32	TYR	0	0.000	-0.002	33.428	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	33	LEU	0	-0.018	-0.016	36.793	-0.121	-0.121	0.000	0.000	0.000	0.000
25	A	34	LEU	0	-0.019	-0.007	30.390	-0.100	-0.100	0.000	0.000	0.000	0.000
26	A	35	GLU	-1	-0.890	-0.963	31.933	10.104	10.104	0.000	0.000	0.000	0.000
27	A	36	SER	0	-0.037	-0.018	34.888	-0.170	-0.170	0.000	0.000	0.000	0.000
28	A	37	TRP	0	-0.041	-0.013	33.840	-0.108	-0.108	0.000	0.000	0.000	0.000
29	A	38	LEU	0	-0.002	0.002	31.435	-0.091	-0.091	0.000	0.000	0.000	0.000
30	A	39	LYS	1	0.995	1.003	35.613	-8.045	-8.045	0.000	0.000	0.000	0.000
31	A	40	ALA	0	-0.016	0.000	37.776	-0.115	-0.115	0.000	0.000	0.000	0.000
32	A	41	LYS	1	0.931	0.959	37.236	-8.091	-8.091	0.000	0.000	0.000	0.000
33	A	42	SER	0	-0.011	-0.014	35.627	-0.066	-0.066	0.000	0.000	0.000	0.000
34	A	43	GLN	0	-0.012	-0.024	37.696	0.021	0.021	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.992	-0.987	41.140	7.388	7.388	0.000	0.000	0.000	0.000
36	A	45	THR	0	-0.066	-0.019	37.479	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	46	GLY	0	-0.006	-0.005	39.167	0.015	0.015	0.000	0.000	0.000	0.000
38	A	47	LYS	1	0.898	0.959	33.698	-8.896	-8.896	0.000	0.000	0.000	0.000
39	A	48	GLU	-1	-0.881	-0.940	30.488	10.118	10.118	0.000	0.000	0.000	0.000
40	A	49	ILE	0	0.063	0.019	30.001	0.026	0.026	0.000	0.000	0.000	0.000
41	A	50	SER	0	0.009	0.000	25.979	-0.071	-0.071	0.000	0.000	0.000	0.000
42	A	51	ASP	-1	-0.793	-0.892	27.610	11.632	11.632	0.000	0.000	0.000	0.000
43	A	52	ILE	0	-0.056	-0.020	29.558	-0.117	-0.117	0.000	0.000	0.000	0.000
44	A	53	PHE	0	0.001	-0.003	25.454	-0.141	-0.141	0.000	0.000	0.000	0.000
45	A	54	ALA	0	0.045	0.027	25.946	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	55	ASN	0	0.017	0.006	27.385	-0.108	-0.108	0.000	0.000	0.000	0.000
47	A	56	ALA	0	-0.045	-0.025	30.414	-0.207	-0.207	0.000	0.000	0.000	0.000
48	A	57	VAL	0	-0.019	-0.015	25.858	-0.167	-0.167	0.000	0.000	0.000	0.000
49	A	58	GLU	-1	-0.918	-0.963	27.243	11.696	11.696	0.000	0.000	0.000	0.000
50	A	59	PHE	0	0.021	0.015	29.025	-0.224	-0.224	0.000	0.000	0.000	0.000
51	A	60	ASN	0	-0.089	-0.061	32.811	-0.325	-0.325	0.000	0.000	0.000	0.000
52	A	61	ILE	0	-0.012	0.000	29.505	-0.220	-0.220	0.000	0.000	0.000	0.000
53	A	62	VAL	0	0.048	0.024	26.107	-0.110	-0.110	0.000	0.000	0.000	0.000
54	A	63	LEU	0	-0.018	0.014	29.479	-0.163	-0.163	0.000	0.000	0.000	0.000
55	A	64	LYS	1	0.859	0.932	32.093	-8.820	-8.820	0.000	0.000	0.000	0.000
56	A	65	ASP	-1	-0.959	-0.979	31.290	9.711	9.711	0.000	0.000	0.000	0.000
57	A	66	TRP	0	0.000	-0.002	23.607	0.171	0.171	0.000	0.000	0.000	0.000
58	A	67	GLY	0	-0.004	0.010	31.313	-0.105	-0.105	0.000	0.000	0.000	0.000
59	A	68	LYS	1	0.917	0.937	31.392	-8.459	-8.459	0.000	0.000	0.000	0.000
60	A	69	GLU	-1	-0.851	-0.931	30.936	9.418	9.418	0.000	0.000	0.000	0.000
61	A	70	LYS	1	0.994	1.006	25.869	-11.474	-11.474	0.000	0.000	0.000	0.000
62	A	71	LEU	0	0.002	0.016	26.315	0.519	0.519	0.000	0.000	0.000	0.000
63	A	72	GLU	-1	-0.946	-0.978	25.871	10.924	10.924	0.000	0.000	0.000	0.000
64	A	73	GLU	-1	-0.931	-0.971	23.800	12.655	12.655	0.000	0.000	0.000	0.000
65	A	74	THR	0	-0.026	-0.013	21.173	0.707	0.707	0.000	0.000	0.000	0.000
66	A	75	ASN	0	0.016	0.006	20.956	1.203	1.203	0.000	0.000	0.000	0.000
67	A	76	THR	0	-0.045	-0.019	21.417	0.613	0.613	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.910	-0.948	16.772	17.534	17.534	0.000	0.000	0.000	0.000
69	A	78	TYR	0	-0.056	-0.049	15.175	0.720	0.720	0.000	0.000	0.000	0.000
70	A	79	GLN	0	0.009	-0.004	16.680	1.618	1.618	0.000	0.000	0.000	0.000
71	A	80	ASN	0	-0.019	-0.021	17.770	0.332	0.332	0.000	0.000	0.000	0.000
72	A	81	GLN	0	-0.062	-0.036	11.856	-0.145	-0.145	0.000	0.000	0.000	0.000
73	A	82	GLN	0	0.076	0.050	12.367	1.953	1.953	0.000	0.000	0.000	0.000
74	A	83	ARG	1	0.878	0.947	14.252	-14.741	-14.741	0.000	0.000	0.000	0.000
75	A	84	LYS	1	0.963	0.976	12.282	-20.124	-20.124	0.000	0.000	0.000	0.000
76	A	85	LEU	0	0.013	0.017	7.860	0.103	0.103	0.000	0.000	0.000	0.000
77	A	86	ARG	1	0.996	0.998	10.895	-17.752	-17.752	0.000	0.000	0.000	0.000
78	A	87	LYS	1	0.945	0.969	13.336	-17.916	-17.916	0.000	0.000	0.000	0.000
79	A	88	THR	0	0.012	-0.001	7.388	-0.548	-0.548	0.000	0.000	0.000	0.000
80	A	89	TYR	0	0.001	0.003	8.231	0.061	0.061	0.000	0.000	0.000	0.000
81	A	90	ILE	0	-0.023	-0.021	10.386	-0.379	-0.379	0.000	0.000	0.000	0.000
82	A	91	GLU	-1	-0.948	-0.966	11.063	21.346	21.346	0.000	0.000	0.000	0.000
83	A	92	TYR	0	-0.094	-0.046	6.743	0.684	0.684	0.000	0.000	0.000	0.000
84	A	93	TYR	0	-0.008	-0.018	7.883	-0.715	-0.715	0.000	0.000	0.000	0.000
85	A	94	ASP	-1	-0.941	-0.940	12.313	16.962	16.962	0.000	0.000	0.000	0.000
86	A	95	ARG	1	0.871	0.943	11.744	-21.946	-21.946	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLU)