FMO DATABASE

FMODB ID: 3QYGL

Calculation Name: 3ZQM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZQM

Chain ID: A

ChEMBL ID:

UniProt ID: P68928

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	59
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-264678.817865
FMO2-HF: Nuclear repulsion	242223.635817
FMO2-HF: Total energy	-22455.182048
FMO2-MP2: Total energy	-22521.46664

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:62:ILE)

Summations of interaction energy for fragment #1(A:62:ILE)

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.
-8.807	-5.225	1.251	-2.028	-2.805	-0.016

Interaction energy analysis for fragmet #1(A:62:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.011

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	64	GLU	-1	-0.851	-0.945	2.495	-9.972	-6.510	1.252	-2.021	-2.693	-0.016
4	A	65	LYS	1	0.911	0.954	4.774	1.053	1.173	-0.001	-0.007	-0.112	0.000
5	A	66	LYS	1	0.817	0.900	5.780	-1.352	-1.352	0.000	0.000	0.000	0.000
6	A	67	ILE	0	0.002	0.000	7.941	-0.256	-0.256	0.000	0.000	0.000	0.000
7	A	68	LEU	0	-0.062	-0.019	9.429	0.149	0.149	0.000	0.000	0.000	0.000
8	A	69	GLN	0	0.051	0.020	11.895	-0.127	-0.127	0.000	0.000	0.000	0.000
9	A	70	ALA	0	0.023	0.004	15.046	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	71	ASN	0	0.042	-0.006	17.876	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	72	GLU	-1	-0.729	-0.825	10.671	1.185	1.185	0.000	0.000	0.000	0.000
12	A	73	VAL	0	-0.009	0.000	14.268	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	74	LEU	0	-0.005	-0.004	15.656	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	75	GLU	-1	-0.896	-0.952	14.571	0.659	0.659	0.000	0.000	0.000	0.000
15	A	76	HIS	0	-0.026	-0.025	10.305	0.028	0.028	0.000	0.000	0.000	0.000
16	A	77	LEU	0	-0.026	-0.009	14.919	-0.053	-0.053	0.000	0.000	0.000	0.000
17	A	78	THR	0	0.005	-0.002	18.353	-0.041	-0.041	0.000	0.000	0.000	0.000
18	A	79	ARG	1	0.855	0.918	13.992	-0.439	-0.439	0.000	0.000	0.000	0.000
19	A	80	ILE	0	0.008	0.010	15.488	-0.033	-0.033	0.000	0.000	0.000	0.000
20	A	81	ALA	0	-0.013	-0.008	18.861	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	82	LEU	0	-0.062	-0.033	21.087	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	83	GLY	0	-0.040	-0.018	21.894	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	84	GLN	0	-0.040	-0.022	17.545	0.026	0.026	0.000	0.000	0.000	0.000
24	A	85	GLU	-1	-0.842	-0.890	13.552	0.314	0.314	0.000	0.000	0.000	0.000
25	A	86	LYS	1	0.907	0.938	15.737	-0.070	-0.070	0.000	0.000	0.000	0.000
26	A	87	GLU	-1	-0.919	-0.948	15.569	-0.071	-0.071	0.000	0.000	0.000	0.000
27	A	88	GLN	0	-0.035	-0.019	14.284	0.014	0.014	0.000	0.000	0.000	0.000
28	A	89	VAL	0	0.011	0.006	17.249	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	90	LEU	0	0.000	-0.008	20.650	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	91	MET	0	-0.008	-0.001	23.313	0.018	0.018	0.000	0.000	0.000	0.000
31	A	92	GLY	0	0.031	0.013	26.048	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	93	ILE	0	-0.017	-0.020	27.386	0.007	0.007	0.000	0.000	0.000	0.000
33	A	94	GLY	0	0.001	0.002	30.368	0.006	0.006	0.000	0.000	0.000	0.000
34	A	95	LYS	1	0.911	0.924	33.332	0.059	0.059	0.000	0.000	0.000	0.000
35	A	96	GLY	0	0.040	0.026	32.881	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	97	ALA	0	0.000	0.029	29.572	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	98	GLU	-1	-0.906	-0.959	25.835	-0.123	-0.123	0.000	0.000	0.000	0.000
38	A	99	THR	0	-0.029	-0.007	22.826	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	100	LYS	1	0.953	0.987	16.128	0.338	0.338	0.000	0.000	0.000	0.000
40	A	101	THR	0	-0.006	-0.012	19.982	0.012	0.012	0.000	0.000	0.000	0.000
41	A	102	HIS	0	0.016	0.006	13.869	0.009	0.009	0.000	0.000	0.000	0.000
42	A	103	VAL	0	-0.014	0.002	19.136	0.014	0.014	0.000	0.000	0.000	0.000
43	A	104	GLU	-1	-0.943	-0.981	19.933	0.051	0.051	0.000	0.000	0.000	0.000
44	A	105	VAL	0	0.037	0.035	17.979	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	106	SER	0	0.041	0.024	20.969	0.016	0.016	0.000	0.000	0.000	0.000
46	A	107	ALA	0	0.057	0.002	24.153	0.010	0.010	0.000	0.000	0.000	0.000
47	A	108	LYS	1	0.963	0.987	26.249	0.021	0.021	0.000	0.000	0.000	0.000
48	A	109	ASP	-1	-0.847	-0.919	21.025	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	110	ARG	1	0.891	0.942	22.433	-0.055	-0.055	0.000	0.000	0.000	0.000
50	A	111	ILE	0	-0.005	-0.006	23.759	0.014	0.014	0.000	0.000	0.000	0.000
51	A	112	LYS	1	0.961	0.999	22.874	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	113	ALA	0	0.022	0.004	20.764	0.005	0.005	0.000	0.000	0.000	0.000
53	A	114	LEU	0	0.008	-0.007	22.429	0.016	0.016	0.000	0.000	0.000	0.000
54	A	115	GLU	-1	-0.959	-0.974	25.635	0.045	0.045	0.000	0.000	0.000	0.000
55	A	116	LEU	0	-0.095	-0.061	21.088	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	117	LEU	0	0.009	0.008	20.956	0.008	0.008	0.000	0.000	0.000	0.000
57	A	118	GLY	0	-0.018	0.001	24.470	0.006	0.006	0.000	0.000	0.000	0.000
58	A	119	LYS	1	0.862	0.929	26.670	-0.060	-0.060	0.000	0.000	0.000	0.000
59	A	120	ALA	0	-0.027	0.012	23.926	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:62:ILE)