FMO DATABASE

FMODB ID: ZY8QN

Calculation Name: 2ZXX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZXX

Chain ID: A

ChEMBL ID:

UniProt ID: Q8R4E9

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	70
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-327465.754749
FMO2-HF: Nuclear repulsion	298243.751058
FMO2-HF: Total energy	-29222.003691
FMO2-MP2: Total energy	-29308.311246

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:88:LYS)

Summations of interaction energy for fragment #1(A:88:LYS)

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.
37.965	42.412	11.188	-5.854	-9.777	-0.009

Interaction energy analysis for fragmet #1(A:88:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.978 / q_NPA : 0.973

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	90	ASN	0	-0.044	-0.022	2.035	11.411	13.856	5.877	-3.695	-4.626	0.004
4	A	91	PRO	0	0.052	0.021	3.388	-0.597	-0.467	-0.003	0.270	-0.397	0.000
5	A	92	SER	0	-0.039	-0.009	5.549	1.517	1.517	0.000	0.000	0.000	0.000
6	A	93	SER	0	-0.017	-0.009	2.210	-1.085	-1.441	5.119	-1.733	-3.030	-0.013
7	A	94	GLN	0	0.070	0.018	4.271	4.653	4.830	0.000	-0.051	-0.125	0.000
8	A	95	TYR	0	0.041	0.026	3.273	0.479	1.897	0.162	-0.474	-1.105	0.000
9	A	96	TRP	0	0.036	0.000	3.120	3.983	4.616	0.033	-0.171	-0.494	0.000
10	A	97	LYS	1	0.904	0.967	6.995	21.989	21.989	0.000	0.000	0.000	0.000
11	A	98	GLU	-1	-0.933	-0.965	8.531	-26.114	-26.114	0.000	0.000	0.000	0.000
12	A	99	VAL	0	0.006	0.008	7.164	1.939	1.939	0.000	0.000	0.000	0.000
13	A	100	ALA	0	-0.007	-0.009	10.005	1.508	1.508	0.000	0.000	0.000	0.000
14	A	101	GLU	-1	-0.858	-0.928	12.433	-13.798	-13.798	0.000	0.000	0.000	0.000
15	A	102	GLN	0	-0.043	-0.018	11.095	0.301	0.301	0.000	0.000	0.000	0.000
16	A	103	ARG	1	0.976	0.975	11.104	18.767	18.767	0.000	0.000	0.000	0.000
17	A	104	ARG	1	0.951	1.007	15.724	14.230	14.230	0.000	0.000	0.000	0.000
18	A	105	LYS	1	0.928	0.954	17.971	15.327	15.327	0.000	0.000	0.000	0.000
19	A	106	ALA	0	0.011	0.013	18.592	0.537	0.537	0.000	0.000	0.000	0.000
20	A	107	LEU	0	0.000	-0.007	19.775	0.482	0.482	0.000	0.000	0.000	0.000
21	A	108	TYR	0	-0.060	-0.041	21.684	0.616	0.616	0.000	0.000	0.000	0.000
22	A	109	GLU	-1	-0.835	-0.921	23.456	-10.304	-10.304	0.000	0.000	0.000	0.000
23	A	110	ALA	0	-0.021	-0.019	24.198	0.398	0.398	0.000	0.000	0.000	0.000
24	A	111	LEU	0	-0.038	-0.018	25.198	0.354	0.354	0.000	0.000	0.000	0.000
25	A	112	LYS	1	0.957	0.989	27.605	9.848	9.848	0.000	0.000	0.000	0.000
26	A	113	GLU	-1	-0.925	-0.977	28.846	-8.624	-8.624	0.000	0.000	0.000	0.000
27	A	114	ASN	0	0.007	0.011	29.607	0.368	0.368	0.000	0.000	0.000	0.000
28	A	115	GLU	-1	-0.921	-0.955	31.415	-8.088	-8.088	0.000	0.000	0.000	0.000
29	A	116	LYS	1	0.953	0.973	33.672	8.353	8.353	0.000	0.000	0.000	0.000
30	A	117	LEU	0	-0.021	-0.013	32.392	0.256	0.256	0.000	0.000	0.000	0.000
31	A	118	HIS	0	-0.035	-0.018	33.376	0.291	0.291	0.000	0.000	0.000	0.000
32	A	119	LYS	1	0.954	0.975	37.278	7.782	7.782	0.000	0.000	0.000	0.000
33	A	120	GLU	-1	-0.985	-0.983	39.233	-7.224	-7.224	0.000	0.000	0.000	0.000
34	A	121	ILE	0	-0.021	-0.027	38.911	0.174	0.174	0.000	0.000	0.000	0.000
35	A	122	GLU	-1	-0.948	-0.950	41.695	-6.640	-6.640	0.000	0.000	0.000	0.000
36	A	123	GLN	0	0.004	-0.013	43.557	0.131	0.131	0.000	0.000	0.000	0.000
37	A	124	LYS	1	0.937	0.965	42.619	6.867	6.867	0.000	0.000	0.000	0.000
38	A	125	ASP	-1	-0.858	-0.910	44.952	-6.352	-6.352	0.000	0.000	0.000	0.000
39	A	126	SER	0	-0.094	-0.045	47.348	0.162	0.162	0.000	0.000	0.000	0.000
40	A	127	GLU	-1	-0.917	-0.967	49.493	-5.529	-5.529	0.000	0.000	0.000	0.000
41	A	128	ILE	0	-0.014	-0.012	48.250	0.136	0.136	0.000	0.000	0.000	0.000
42	A	129	ALA	0	-0.024	-0.014	51.534	0.118	0.118	0.000	0.000	0.000	0.000
43	A	130	ARG	1	0.959	0.968	53.458	5.526	5.526	0.000	0.000	0.000	0.000
44	A	131	LEU	0	0.008	0.011	53.625	0.099	0.099	0.000	0.000	0.000	0.000
45	A	132	ARG	1	0.945	0.978	51.119	5.695	5.695	0.000	0.000	0.000	0.000
46	A	133	LYS	1	0.799	0.898	57.048	4.899	4.899	0.000	0.000	0.000	0.000
47	A	134	GLU	-1	-0.916	-0.972	59.605	-4.908	-4.908	0.000	0.000	0.000	0.000
48	A	135	ASN	0	-0.041	-0.008	59.381	0.085	0.085	0.000	0.000	0.000	0.000
49	A	136	LYS	1	0.956	0.971	59.897	4.991	4.991	0.000	0.000	0.000	0.000
50	A	137	ASP	-1	-0.865	-0.917	62.743	-4.652	-4.652	0.000	0.000	0.000	0.000
51	A	138	LEU	0	-0.015	-0.005	63.817	0.081	0.081	0.000	0.000	0.000	0.000
52	A	139	ALA	0	-0.019	-0.014	65.058	0.029	0.029	0.000	0.000	0.000	0.000
53	A	140	GLU	-1	-0.866	-0.931	66.480	-4.201	-4.201	0.000	0.000	0.000	0.000
54	A	141	VAL	0	-0.024	-0.006	68.371	0.040	0.040	0.000	0.000	0.000	0.000
55	A	142	ALA	0	-0.008	-0.024	65.804	0.013	0.013	0.000	0.000	0.000	0.000
56	A	143	GLU	-1	-0.896	-0.947	67.770	-4.365	-4.365	0.000	0.000	0.000	0.000
57	A	144	HIS	0	-0.051	-0.021	70.382	0.041	0.041	0.000	0.000	0.000	0.000
58	A	145	VAL	0	-0.024	-0.012	67.160	0.029	0.029	0.000	0.000	0.000	0.000
59	A	146	GLN	0	0.025	0.011	66.232	0.046	0.046	0.000	0.000	0.000	0.000
60	A	147	TYR	0	0.025	0.030	70.458	0.048	0.048	0.000	0.000	0.000	0.000
61	A	148	MET	0	-0.023	-0.022	72.841	0.059	0.059	0.000	0.000	0.000	0.000
62	A	149	ALA	0	-0.017	-0.001	70.084	0.024	0.024	0.000	0.000	0.000	0.000
63	A	150	GLU	-1	-0.904	-0.973	72.018	-4.032	-4.032	0.000	0.000	0.000	0.000
64	A	151	VAL	0	-0.077	-0.027	74.196	0.043	0.043	0.000	0.000	0.000	0.000
65	A	152	ILE	0	-0.039	-0.037	72.930	0.045	0.045	0.000	0.000	0.000	0.000
66	A	153	GLU	-1	-0.908	-0.959	72.095	-4.198	-4.198	0.000	0.000	0.000	0.000
67	A	154	ARG	1	0.891	0.963	75.018	3.911	3.911	0.000	0.000	0.000	0.000
68	A	155	LEU	0	-0.121	-0.045	78.246	0.054	0.054	0.000	0.000	0.000	0.000
69	A	156	SER	0	-0.065	-0.035	76.320	0.003	0.003	0.000	0.000	0.000	0.000
70	A	157	ASN	0	0.009	0.022	77.531	-0.062	-0.062	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:88:LYS)