FMO DATABASE

FMODB ID: 7G84K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-552740.72559
FMO2-HF: Nuclear repulsion	516174.313398
FMO2-HF: Total energy	-36566.412192
FMO2-MP2: Total energy	-36672.630639

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.
-32.046	-30.862	11.347	-6.381	-6.151	0.073

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 : -0.931 / q_NPA : -0.974

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	-0.037	-0.024	1.788	-37.515	-36.476	11.348	-6.351	-6.036	0.073
4	A	13	GLN	0	0.015	0.014	4.801	-11.216	-11.071	-0.001	-0.030	-0.115	0.000
5	A	14	PRO	0	-0.017	-0.005	8.128	0.075	0.075	0.000	0.000	0.000	0.000
6	A	15	ASP	-1	-0.767	-0.857	10.954	25.664	25.664	0.000	0.000	0.000	0.000
7	A	16	PRO	0	-0.044	-0.002	12.466	-1.295	-1.295	0.000	0.000	0.000	0.000
8	A	17	MET	0	0.004	-0.018	15.170	-0.090	-0.090	0.000	0.000	0.000	0.000
9	A	18	ARG	1	0.833	0.883	18.191	-13.816	-13.816	0.000	0.000	0.000	0.000
10	A	19	LYS	1	0.855	0.922	12.669	-22.514	-22.514	0.000	0.000	0.000	0.000
11	A	20	ASN	0	0.006	0.008	18.103	-1.156	-1.156	0.000	0.000	0.000	0.000
12	A	21	TRP	0	0.011	0.001	18.096	0.627	0.627	0.000	0.000	0.000	0.000
13	A	22	ILE	0	0.023	0.005	18.639	-0.705	-0.705	0.000	0.000	0.000	0.000
14	A	23	MET	0	-0.026	-0.002	20.760	0.361	0.361	0.000	0.000	0.000	0.000
15	A	24	GLU	-1	-0.925	-0.972	19.871	14.940	14.940	0.000	0.000	0.000	0.000
16	A	25	ASN	0	-0.067	-0.029	24.076	-0.370	-0.370	0.000	0.000	0.000	0.000
17	A	26	MET	0	0.030	0.027	27.576	-0.077	-0.077	0.000	0.000	0.000	0.000
18	A	27	ASP	-1	-0.817	-0.920	29.283	8.722	8.722	0.000	0.000	0.000	0.000
19	A	28	SER	0	0.001	-0.005	33.095	0.019	0.019	0.000	0.000	0.000	0.000
20	A	29	GLY	0	0.041	0.032	34.826	-0.064	-0.064	0.000	0.000	0.000	0.000
21	A	30	VAL	0	-0.016	-0.022	33.192	-0.111	-0.111	0.000	0.000	0.000	0.000
22	A	31	ILE	0	0.018	0.020	30.211	0.030	0.030	0.000	0.000	0.000	0.000
23	A	32	TYR	0	0.015	0.007	33.383	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	33	LEU	0	-0.020	-0.008	36.771	-0.124	-0.124	0.000	0.000	0.000	0.000
25	A	34	LEU	0	-0.021	-0.007	30.096	-0.092	-0.092	0.000	0.000	0.000	0.000
26	A	35	GLU	-1	-0.895	-0.961	31.942	10.085	10.085	0.000	0.000	0.000	0.000
27	A	36	SER	0	-0.057	-0.043	34.810	-0.177	-0.177	0.000	0.000	0.000	0.000
28	A	37	TRP	0	-0.034	-0.010	33.701	-0.089	-0.089	0.000	0.000	0.000	0.000
29	A	38	LEU	0	0.007	0.002	31.243	-0.095	-0.095	0.000	0.000	0.000	0.000
30	A	39	LYS	1	0.977	1.000	35.419	-8.015	-8.015	0.000	0.000	0.000	0.000
31	A	40	ALA	0	-0.025	-0.007	37.662	-0.122	-0.122	0.000	0.000	0.000	0.000
32	A	41	LYS	1	0.856	0.904	36.926	-8.009	-8.009	0.000	0.000	0.000	0.000
33	A	42	SER	0	-0.023	-0.024	35.527	-0.063	-0.063	0.000	0.000	0.000	0.000
34	A	43	GLN	0	-0.023	-0.025	37.486	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.897	-0.919	40.973	7.516	7.516	0.000	0.000	0.000	0.000
36	A	45	THR	0	-0.062	-0.047	37.683	-0.080	-0.080	0.000	0.000	0.000	0.000
37	A	46	GLY	0	-0.022	0.001	38.936	0.021	0.021	0.000	0.000	0.000	0.000
38	A	47	LYS	1	0.926	0.975	33.628	-8.852	-8.852	0.000	0.000	0.000	0.000
39	A	48	GLU	-1	-0.865	-0.924	30.147	10.210	10.210	0.000	0.000	0.000	0.000
40	A	49	ILE	0	0.058	0.017	29.937	0.024	0.024	0.000	0.000	0.000	0.000
41	A	50	SER	0	0.019	0.005	25.791	-0.091	-0.091	0.000	0.000	0.000	0.000
42	A	51	ASP	-1	-0.786	-0.868	27.285	11.915	11.915	0.000	0.000	0.000	0.000
43	A	52	ILE	0	-0.045	-0.014	29.207	-0.097	-0.097	0.000	0.000	0.000	0.000
44	A	53	PHE	0	0.001	0.000	25.280	-0.133	-0.133	0.000	0.000	0.000	0.000
45	A	54	ALA	0	0.043	0.025	25.496	0.010	0.010	0.000	0.000	0.000	0.000
46	A	55	ASN	0	0.018	0.016	26.940	-0.046	-0.046	0.000	0.000	0.000	0.000
47	A	56	ALA	0	-0.052	-0.034	29.892	-0.210	-0.210	0.000	0.000	0.000	0.000
48	A	57	VAL	0	0.000	-0.013	25.281	-0.172	-0.172	0.000	0.000	0.000	0.000
49	A	58	GLU	-1	-0.873	-0.932	26.195	12.105	12.105	0.000	0.000	0.000	0.000
50	A	59	PHE	0	0.021	0.005	28.394	-0.225	-0.225	0.000	0.000	0.000	0.000
51	A	60	ASN	0	-0.054	-0.039	32.159	-0.384	-0.384	0.000	0.000	0.000	0.000
52	A	61	ILE	0	0.021	0.022	28.985	-0.255	-0.255	0.000	0.000	0.000	0.000
53	A	62	VAL	0	0.045	0.026	25.499	-0.112	-0.112	0.000	0.000	0.000	0.000
54	A	63	LEU	0	-0.015	0.013	28.797	-0.157	-0.157	0.000	0.000	0.000	0.000
55	A	64	LYS	1	0.778	0.881	31.347	-9.069	-9.069	0.000	0.000	0.000	0.000
56	A	65	ASP	-1	-0.943	-0.966	30.335	9.986	9.986	0.000	0.000	0.000	0.000
57	A	66	TRP	0	-0.032	-0.017	22.914	0.276	0.276	0.000	0.000	0.000	0.000
58	A	67	GLY	0	-0.010	0.008	30.573	-0.106	-0.106	0.000	0.000	0.000	0.000
59	A	68	LYS	1	0.848	0.888	30.743	-8.682	-8.682	0.000	0.000	0.000	0.000
60	A	69	GLU	-1	-0.788	-0.887	30.410	9.531	9.531	0.000	0.000	0.000	0.000
61	A	70	LYS	1	0.917	0.946	24.440	-12.213	-12.213	0.000	0.000	0.000	0.000
62	A	71	LEU	0	0.004	0.024	25.833	0.562	0.562	0.000	0.000	0.000	0.000
63	A	72	GLU	-1	-0.914	-0.958	25.261	11.094	11.094	0.000	0.000	0.000	0.000
64	A	73	GLU	-1	-0.898	-0.921	23.771	13.017	13.017	0.000	0.000	0.000	0.000
65	A	74	THR	0	-0.005	-0.009	20.642	0.782	0.782	0.000	0.000	0.000	0.000
66	A	75	ASN	0	-0.019	-0.015	20.484	1.268	1.268	0.000	0.000	0.000	0.000
67	A	76	THR	0	-0.041	-0.027	20.915	0.602	0.602	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.812	-0.904	16.639	18.581	18.581	0.000	0.000	0.000	0.000
69	A	78	TYR	0	-0.014	-0.025	14.202	0.806	0.806	0.000	0.000	0.000	0.000
70	A	79	GLN	0	0.023	0.000	16.282	1.795	1.795	0.000	0.000	0.000	0.000
71	A	80	ASN	0	-0.040	-0.022	17.797	0.278	0.278	0.000	0.000	0.000	0.000
72	A	81	GLN	0	-0.060	-0.034	12.552	0.217	0.217	0.000	0.000	0.000	0.000
73	A	82	GLN	0	0.049	0.024	11.829	2.238	2.238	0.000	0.000	0.000	0.000
74	A	83	ARG	1	0.851	0.932	14.044	-15.117	-15.117	0.000	0.000	0.000	0.000
75	A	84	LYS	1	0.876	0.934	12.467	-20.240	-20.240	0.000	0.000	0.000	0.000
76	A	85	LEU	0	0.032	0.028	7.797	0.120	0.120	0.000	0.000	0.000	0.000
77	A	86	ARG	1	0.984	0.990	11.054	-18.644	-18.644	0.000	0.000	0.000	0.000
78	A	87	LYS	1	0.856	0.911	13.511	-19.649	-19.649	0.000	0.000	0.000	0.000
79	A	88	THR	0	0.008	-0.008	7.477	-0.693	-0.693	0.000	0.000	0.000	0.000
80	A	89	TYR	0	-0.018	-0.012	8.300	-0.032	-0.032	0.000	0.000	0.000	0.000
81	A	90	ILE	0	-0.017	-0.020	10.395	-0.611	-0.611	0.000	0.000	0.000	0.000
82	A	91	GLU	-1	-0.833	-0.891	11.192	21.435	21.435	0.000	0.000	0.000	0.000
83	A	92	TYR	0	-0.094	-0.040	6.214	0.616	0.616	0.000	0.000	0.000	0.000
84	A	93	TYR	0	0.003	-0.016	7.891	-1.021	-1.021	0.000	0.000	0.000	0.000
85	A	94	ASP	-1	-0.944	-0.945	12.318	17.279	17.279	0.000	0.000	0.000	0.000
86	A	95	ARG	1	0.844	0.932	11.538	-22.219	-22.219	0.000	0.000	0.000	0.000

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