FMO DATABASE

FMODB ID: 22ZGR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-553706.085013
FMO2-HF: Nuclear repulsion	517139.237128
FMO2-HF: Total energy	-36566.847885
FMO2-MP2: Total energy	-36673.037817

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.
-30.685	-31.397	15.669	-7.372	-7.584	0.077

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 : -0.901 / q_NPA : -0.956

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	-0.061	-0.038	1.752	-37.185	-38.109	15.665	-7.270	-7.471	0.077
4	A	13	GLN	0	0.041	0.026	4.335	-11.690	-11.478	0.004	-0.102	-0.113	0.000
5	A	14	PRO	0	-0.042	-0.019	7.705	-0.134	-0.134	0.000	0.000	0.000	0.000
6	A	15	ASP	-1	-0.740	-0.836	11.048	25.657	25.657	0.000	0.000	0.000	0.000
7	A	16	PRO	0	-0.056	-0.012	12.966	-1.297	-1.297	0.000	0.000	0.000	0.000
8	A	17	MET	0	-0.024	-0.033	15.667	-0.166	-0.166	0.000	0.000	0.000	0.000
9	A	18	ARG	1	0.841	0.889	18.914	-13.729	-13.729	0.000	0.000	0.000	0.000
10	A	19	LYS	1	0.854	0.914	13.126	-22.237	-22.237	0.000	0.000	0.000	0.000
11	A	20	ASN	0	0.009	0.005	18.195	-0.922	-0.922	0.000	0.000	0.000	0.000
12	A	21	TRP	0	0.020	0.005	18.217	0.648	0.648	0.000	0.000	0.000	0.000
13	A	22	ILE	0	0.004	-0.004	18.821	-0.606	-0.606	0.000	0.000	0.000	0.000
14	A	23	MET	0	-0.004	0.007	21.087	0.334	0.334	0.000	0.000	0.000	0.000
15	A	24	GLU	-1	-0.910	-0.959	19.678	15.022	15.022	0.000	0.000	0.000	0.000
16	A	25	ASN	0	-0.069	-0.044	24.031	-0.231	-0.231	0.000	0.000	0.000	0.000
17	A	26	MET	0	-0.001	0.022	27.399	-0.238	-0.238	0.000	0.000	0.000	0.000
18	A	27	ASP	-1	-0.801	-0.904	29.049	8.838	8.838	0.000	0.000	0.000	0.000
19	A	28	SER	0	0.024	0.004	32.898	0.065	0.065	0.000	0.000	0.000	0.000
20	A	29	GLY	0	-0.007	0.008	34.558	-0.112	-0.112	0.000	0.000	0.000	0.000
21	A	30	VAL	0	-0.019	-0.027	32.894	-0.092	-0.092	0.000	0.000	0.000	0.000
22	A	31	ILE	0	0.019	0.014	29.809	0.028	0.028	0.000	0.000	0.000	0.000
23	A	32	TYR	0	0.022	0.019	33.238	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	33	LEU	0	-0.029	-0.003	36.701	-0.153	-0.153	0.000	0.000	0.000	0.000
25	A	34	LEU	0	0.001	-0.001	29.993	-0.113	-0.113	0.000	0.000	0.000	0.000
26	A	35	GLU	-1	-0.877	-0.945	32.002	10.162	10.162	0.000	0.000	0.000	0.000
27	A	36	SER	0	-0.070	-0.046	34.821	-0.199	-0.199	0.000	0.000	0.000	0.000
28	A	37	TRP	0	-0.042	-0.020	34.124	-0.110	-0.110	0.000	0.000	0.000	0.000
29	A	38	LEU	0	0.012	0.003	31.034	-0.094	-0.094	0.000	0.000	0.000	0.000
30	A	39	LYS	1	0.930	0.961	35.347	-8.097	-8.097	0.000	0.000	0.000	0.000
31	A	40	ALA	0	-0.046	-0.015	37.560	-0.131	-0.131	0.000	0.000	0.000	0.000
32	A	41	LYS	1	0.879	0.908	37.027	-8.033	-8.033	0.000	0.000	0.000	0.000
33	A	42	SER	0	-0.015	-0.007	35.671	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	43	GLN	0	-0.013	-0.009	37.614	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.851	-0.898	41.210	7.571	7.571	0.000	0.000	0.000	0.000
36	A	45	THR	0	-0.066	-0.042	38.029	-0.104	-0.104	0.000	0.000	0.000	0.000
37	A	46	GLY	0	-0.021	-0.001	39.134	0.039	0.039	0.000	0.000	0.000	0.000
38	A	47	LYS	1	0.904	0.950	33.921	-8.829	-8.829	0.000	0.000	0.000	0.000
39	A	48	GLU	-1	-0.739	-0.846	29.511	10.727	10.727	0.000	0.000	0.000	0.000
40	A	49	ILE	0	0.030	0.016	30.107	0.005	0.005	0.000	0.000	0.000	0.000
41	A	50	SER	0	-0.049	-0.048	26.040	0.180	0.180	0.000	0.000	0.000	0.000
42	A	51	ASP	-1	-0.816	-0.879	27.558	11.940	11.940	0.000	0.000	0.000	0.000
43	A	52	ILE	0	-0.047	-0.017	29.228	-0.099	-0.099	0.000	0.000	0.000	0.000
44	A	53	PHE	0	0.007	0.003	25.085	-0.148	-0.148	0.000	0.000	0.000	0.000
45	A	54	ALA	0	0.022	0.014	25.894	0.039	0.039	0.000	0.000	0.000	0.000
46	A	55	ASN	0	-0.028	-0.017	27.255	-0.088	-0.088	0.000	0.000	0.000	0.000
47	A	56	ALA	0	-0.030	-0.015	30.382	-0.232	-0.232	0.000	0.000	0.000	0.000
48	A	57	VAL	0	0.014	0.003	25.327	-0.181	-0.181	0.000	0.000	0.000	0.000
49	A	58	GLU	-1	-0.867	-0.927	26.009	12.114	12.114	0.000	0.000	0.000	0.000
50	A	59	PHE	0	0.013	-0.005	28.421	-0.249	-0.249	0.000	0.000	0.000	0.000
51	A	60	ASN	0	-0.015	-0.010	32.178	-0.411	-0.411	0.000	0.000	0.000	0.000
52	A	61	ILE	0	-0.018	0.010	29.039	-0.269	-0.269	0.000	0.000	0.000	0.000
53	A	62	VAL	0	0.044	0.024	25.594	-0.164	-0.164	0.000	0.000	0.000	0.000
54	A	63	LEU	0	-0.009	-0.003	28.746	-0.139	-0.139	0.000	0.000	0.000	0.000
55	A	64	LYS	1	0.781	0.879	31.431	-9.222	-9.222	0.000	0.000	0.000	0.000
56	A	65	ASP	-1	-0.923	-0.956	29.901	10.153	10.153	0.000	0.000	0.000	0.000
57	A	66	TRP	0	-0.049	-0.031	22.926	0.267	0.267	0.000	0.000	0.000	0.000
58	A	67	GLY	0	0.012	0.021	30.598	-0.061	-0.061	0.000	0.000	0.000	0.000
59	A	68	LYS	1	0.855	0.900	30.782	-8.725	-8.725	0.000	0.000	0.000	0.000
60	A	69	GLU	-1	-0.775	-0.874	29.990	9.635	9.635	0.000	0.000	0.000	0.000
61	A	70	LYS	1	0.828	0.904	24.084	-12.407	-12.407	0.000	0.000	0.000	0.000
62	A	71	LEU	0	0.020	0.026	25.983	0.524	0.524	0.000	0.000	0.000	0.000
63	A	72	GLU	-1	-0.919	-0.968	25.256	10.994	10.994	0.000	0.000	0.000	0.000
64	A	73	GLU	-1	-0.830	-0.872	23.705	13.487	13.487	0.000	0.000	0.000	0.000
65	A	74	THR	0	0.003	-0.012	20.544	0.691	0.691	0.000	0.000	0.000	0.000
66	A	75	ASN	0	-0.031	-0.024	20.411	1.296	1.296	0.000	0.000	0.000	0.000
67	A	76	THR	0	-0.061	-0.040	20.934	0.540	0.540	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.812	-0.894	15.858	18.645	18.645	0.000	0.000	0.000	0.000
69	A	78	TYR	0	-0.010	-0.023	14.346	0.732	0.732	0.000	0.000	0.000	0.000
70	A	79	GLN	0	0.020	-0.003	16.036	1.722	1.722	0.000	0.000	0.000	0.000
71	A	80	ASN	0	0.003	0.001	16.985	0.216	0.216	0.000	0.000	0.000	0.000
72	A	81	GLN	0	-0.070	-0.029	12.201	0.764	0.764	0.000	0.000	0.000	0.000
73	A	82	GLN	0	0.068	0.038	12.196	2.194	2.194	0.000	0.000	0.000	0.000
74	A	83	ARG	1	0.841	0.917	13.814	-15.144	-15.144	0.000	0.000	0.000	0.000
75	A	84	LYS	1	0.834	0.899	11.175	-20.627	-20.627	0.000	0.000	0.000	0.000
76	A	85	LEU	0	0.037	0.029	7.265	0.216	0.216	0.000	0.000	0.000	0.000
77	A	86	ARG	1	0.960	0.979	10.021	-18.718	-18.718	0.000	0.000	0.000	0.000
78	A	87	LYS	1	0.818	0.892	12.887	-20.332	-20.332	0.000	0.000	0.000	0.000
79	A	88	THR	0	-0.007	-0.020	7.808	-0.549	-0.549	0.000	0.000	0.000	0.000
80	A	89	TYR	0	-0.027	-0.017	7.970	-0.088	-0.088	0.000	0.000	0.000	0.000
81	A	90	ILE	0	-0.006	-0.011	10.053	-0.629	-0.629	0.000	0.000	0.000	0.000
82	A	91	GLU	-1	-0.782	-0.857	11.736	20.856	20.856	0.000	0.000	0.000	0.000
83	A	92	TYR	0	-0.044	-0.012	5.911	0.911	0.911	0.000	0.000	0.000	0.000
84	A	93	TYR	0	-0.017	-0.024	7.404	-0.966	-0.966	0.000	0.000	0.000	0.000
85	A	94	ASP	-1	-0.930	-0.954	12.859	17.554	17.554	0.000	0.000	0.000	0.000
86	A	95	ARG	1	0.838	0.928	11.224	-21.360	-21.360	0.000	0.000	0.000	0.000

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