FMO DATABASE

FMODB ID: 662QZ

Calculation Name: 2ZXX-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZXX

Chain ID: B

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	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	78
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-381222.088921
FMO2-HF: Nuclear repulsion	348926.834783
FMO2-HF: Total energy	-32295.254138
FMO2-MP2: Total energy	-32390.573387

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(B:79:THR)

Summations of interaction energy for fragment #1(B:79:THR)

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.
0.14	1.486	-0.012	-0.62	-0.714	0.002

Interaction energy analysis for fragmet #1(B:79:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.029

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	B	81	GLU	-1	-0.856	-0.930	3.868	0.804	2.150	-0.012	-0.620	-0.714	0.002
4	B	82	ALA	0	0.014	0.000	6.442	0.506	0.506	0.000	0.000	0.000	0.000
5	B	83	PHE	0	0.014	0.015	7.506	-0.022	-0.022	0.000	0.000	0.000	0.000
6	B	84	ASP	-1	-0.712	-0.832	8.885	-0.318	-0.318	0.000	0.000	0.000	0.000
7	B	85	LEU	0	-0.083	-0.028	5.861	-0.007	-0.007	0.000	0.000	0.000	0.000
8	B	86	ILE	0	-0.045	-0.020	10.097	-0.081	-0.081	0.000	0.000	0.000	0.000
9	B	87	SER	0	-0.009	0.008	13.286	-0.057	-0.057	0.000	0.000	0.000	0.000
10	B	88	LYS	1	0.829	0.905	15.246	-0.176	-0.176	0.000	0.000	0.000	0.000
11	B	89	GLU	-1	-0.843	-0.910	18.003	-0.068	-0.068	0.000	0.000	0.000	0.000
12	B	90	ASN	0	-0.032	-0.025	17.420	0.002	0.002	0.000	0.000	0.000	0.000
13	B	91	PRO	0	-0.004	0.013	12.296	-0.012	-0.012	0.000	0.000	0.000	0.000
14	B	92	SER	0	0.008	-0.036	10.559	-0.164	-0.164	0.000	0.000	0.000	0.000
15	B	93	SER	0	-0.010	-0.022	12.624	-0.046	-0.046	0.000	0.000	0.000	0.000
16	B	94	GLN	0	-0.080	-0.059	7.041	-0.434	-0.434	0.000	0.000	0.000	0.000
17	B	95	TYR	0	0.052	0.033	8.362	-0.213	-0.213	0.000	0.000	0.000	0.000
18	B	96	TRP	0	0.008	-0.006	9.485	0.030	0.030	0.000	0.000	0.000	0.000
19	B	97	LYS	1	0.936	0.973	10.065	1.014	1.014	0.000	0.000	0.000	0.000
20	B	98	GLU	-1	-0.840	-0.893	5.407	-1.983	-1.983	0.000	0.000	0.000	0.000
21	B	99	VAL	0	0.007	-0.003	9.009	0.144	0.144	0.000	0.000	0.000	0.000
22	B	100	ALA	0	-0.026	-0.013	11.899	0.075	0.075	0.000	0.000	0.000	0.000
23	B	101	GLU	-1	-0.774	-0.837	10.792	-0.449	-0.449	0.000	0.000	0.000	0.000
24	B	102	GLN	0	-0.006	-0.017	8.359	0.215	0.215	0.000	0.000	0.000	0.000
25	B	103	ARG	1	0.947	0.969	12.784	0.290	0.290	0.000	0.000	0.000	0.000
26	B	104	ARG	1	0.848	0.902	14.800	0.440	0.440	0.000	0.000	0.000	0.000
27	B	105	LYS	1	0.814	0.884	11.017	0.607	0.607	0.000	0.000	0.000	0.000
28	B	106	ALA	0	0.019	0.013	16.867	0.032	0.032	0.000	0.000	0.000	0.000
29	B	107	LEU	0	0.007	0.003	18.707	0.024	0.024	0.000	0.000	0.000	0.000
30	B	108	TYR	0	-0.010	0.002	20.526	0.017	0.017	0.000	0.000	0.000	0.000
31	B	109	GLU	-1	-0.777	-0.887	19.965	-0.139	-0.139	0.000	0.000	0.000	0.000
32	B	110	ALA	0	0.016	0.016	22.557	0.016	0.016	0.000	0.000	0.000	0.000
33	B	111	LEU	0	-0.028	-0.008	24.510	0.014	0.014	0.000	0.000	0.000	0.000
34	B	112	LYS	1	0.853	0.921	23.181	0.147	0.147	0.000	0.000	0.000	0.000
35	B	113	GLU	-1	-0.810	-0.901	26.516	-0.064	-0.064	0.000	0.000	0.000	0.000
36	B	114	ASN	0	-0.068	-0.058	28.007	0.014	0.014	0.000	0.000	0.000	0.000
37	B	115	GLU	-1	-0.963	-0.974	30.339	-0.092	-0.092	0.000	0.000	0.000	0.000
38	B	116	LYS	1	0.812	0.908	30.368	0.071	0.071	0.000	0.000	0.000	0.000
39	B	117	LEU	0	-0.026	-0.017	30.947	0.006	0.006	0.000	0.000	0.000	0.000
40	B	118	HIS	0	0.018	0.006	33.669	0.008	0.008	0.000	0.000	0.000	0.000
41	B	119	LYS	1	0.836	0.910	36.165	0.057	0.057	0.000	0.000	0.000	0.000
42	B	120	GLU	-1	-0.814	-0.902	34.658	-0.043	-0.043	0.000	0.000	0.000	0.000
43	B	121	ILE	0	-0.029	-0.010	37.362	0.004	0.004	0.000	0.000	0.000	0.000
44	B	122	GLU	-1	-0.836	-0.890	40.351	-0.047	-0.047	0.000	0.000	0.000	0.000
45	B	123	GLN	0	-0.025	-0.022	39.775	0.001	0.001	0.000	0.000	0.000	0.000
46	B	124	LYS	1	0.852	0.906	38.350	0.041	0.041	0.000	0.000	0.000	0.000
47	B	125	ASP	-1	-0.871	-0.937	44.030	-0.033	-0.033	0.000	0.000	0.000	0.000
48	B	126	SER	0	-0.069	-0.024	46.085	0.002	0.002	0.000	0.000	0.000	0.000
49	B	127	GLU	-1	-0.863	-0.936	47.168	-0.023	-0.023	0.000	0.000	0.000	0.000
50	B	128	ILE	0	0.017	0.004	46.057	0.002	0.002	0.000	0.000	0.000	0.000
51	B	129	ALA	0	-0.057	-0.025	49.863	0.002	0.002	0.000	0.000	0.000	0.000
52	B	130	ARG	1	0.763	0.847	51.181	0.024	0.024	0.000	0.000	0.000	0.000
53	B	131	LEU	0	0.033	0.020	50.360	0.001	0.001	0.000	0.000	0.000	0.000
54	B	132	ARG	1	0.938	0.973	53.308	0.024	0.024	0.000	0.000	0.000	0.000
55	B	133	LYS	1	0.834	0.908	55.905	0.020	0.020	0.000	0.000	0.000	0.000
56	B	134	GLU	-1	-0.799	-0.873	56.199	-0.019	-0.019	0.000	0.000	0.000	0.000
57	B	135	ASN	0	-0.020	-0.030	56.255	0.002	0.002	0.000	0.000	0.000	0.000
58	B	136	LYS	1	0.774	0.882	59.733	0.017	0.017	0.000	0.000	0.000	0.000
59	B	137	ASP	-1	-0.779	-0.872	61.880	-0.017	-0.017	0.000	0.000	0.000	0.000
60	B	138	LEU	0	-0.013	-0.008	60.715	0.001	0.001	0.000	0.000	0.000	0.000
61	B	139	ALA	0	-0.005	0.005	63.862	0.001	0.001	0.000	0.000	0.000	0.000
62	B	140	GLU	-1	-0.791	-0.882	65.577	-0.014	-0.014	0.000	0.000	0.000	0.000
63	B	141	VAL	0	-0.013	-0.003	67.490	0.001	0.001	0.000	0.000	0.000	0.000
64	B	142	ALA	0	0.015	0.007	67.910	0.001	0.001	0.000	0.000	0.000	0.000
65	B	143	GLU	-1	-0.943	-0.956	69.717	-0.011	-0.011	0.000	0.000	0.000	0.000
66	B	144	HIS	0	-0.050	-0.036	71.557	0.000	0.000	0.000	0.000	0.000	0.000
67	B	145	VAL	0	-0.042	-0.023	71.957	0.000	0.000	0.000	0.000	0.000	0.000
68	B	146	GLN	0	-0.035	-0.028	71.442	0.001	0.001	0.000	0.000	0.000	0.000
69	B	147	TYR	0	0.048	0.028	75.838	0.000	0.000	0.000	0.000	0.000	0.000
70	B	148	MET	0	-0.023	-0.025	77.538	0.000	0.000	0.000	0.000	0.000	0.000
71	B	149	ALA	0	-0.012	0.000	78.606	0.000	0.000	0.000	0.000	0.000	0.000
72	B	150	GLU	-1	-0.869	-0.935	79.472	-0.008	-0.008	0.000	0.000	0.000	0.000
73	B	151	VAL	0	-0.108	-0.045	82.037	0.000	0.000	0.000	0.000	0.000	0.000
74	B	152	ILE	0	-0.016	-0.020	82.612	0.000	0.000	0.000	0.000	0.000	0.000
75	B	153	GLU	-1	-0.939	-0.961	84.496	-0.006	-0.006	0.000	0.000	0.000	0.000
76	B	154	ARG	1	0.895	0.940	84.107	0.008	0.008	0.000	0.000	0.000	0.000
77	B	155	LEU	0	-0.110	-0.031	87.181	0.000	0.000	0.000	0.000	0.000	0.000
78	B	156	SER	0	-0.038	-0.017	89.659	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:79:THR)