FMO DATABASE

FMODB ID: 9GJQ2

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	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	59
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-265678.643177
FMO2-HF: Nuclear repulsion	243222.847999
FMO2-HF: Total energy	-22455.795178
FMO2-MP2: Total energy	-22522.075921

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.
-5.621	-1.913	1.054	-2.085	-2.676	-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 : -0.006 / q_NPA : -0.013

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	-0.856	-0.933	2.549	-6.518	-2.883	1.055	-2.082	-2.607	-0.016
4	A	65	LYS	1	0.893	0.942	5.158	0.659	0.732	-0.001	-0.003	-0.069	0.000
5	A	66	LYS	1	0.794	0.883	5.993	-1.382	-1.382	0.000	0.000	0.000	0.000
6	A	67	ILE	0	0.013	0.014	7.931	-0.148	-0.148	0.000	0.000	0.000	0.000
7	A	68	LEU	0	-0.032	-0.006	9.170	0.195	0.195	0.000	0.000	0.000	0.000
8	A	69	GLN	0	0.036	0.004	11.775	-0.157	-0.157	0.000	0.000	0.000	0.000
9	A	70	ALA	0	0.021	-0.005	15.048	0.016	0.016	0.000	0.000	0.000	0.000
10	A	71	ASN	0	-0.025	-0.019	17.169	-0.050	-0.050	0.000	0.000	0.000	0.000
11	A	72	GLU	-1	-0.701	-0.815	10.616	1.233	1.233	0.000	0.000	0.000	0.000
12	A	73	VAL	0	-0.022	0.004	14.272	0.002	0.002	0.000	0.000	0.000	0.000
13	A	74	LEU	0	0.040	0.022	15.567	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	75	GLU	-1	-0.845	-0.911	15.198	0.614	0.614	0.000	0.000	0.000	0.000
15	A	76	HIS	0	-0.036	-0.036	10.259	0.070	0.070	0.000	0.000	0.000	0.000
16	A	77	LEU	0	-0.018	-0.011	14.898	-0.059	-0.059	0.000	0.000	0.000	0.000
17	A	78	THR	0	-0.004	-0.015	18.340	-0.049	-0.049	0.000	0.000	0.000	0.000
18	A	79	ARG	1	0.823	0.900	13.508	-0.455	-0.455	0.000	0.000	0.000	0.000
19	A	80	ILE	0	0.005	0.003	15.703	-0.040	-0.040	0.000	0.000	0.000	0.000
20	A	81	ALA	0	-0.010	-0.010	18.737	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	82	LEU	0	-0.063	-0.032	21.043	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	83	GLY	0	-0.032	-0.016	21.274	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	84	GLN	0	-0.045	-0.020	17.537	0.024	0.024	0.000	0.000	0.000	0.000
24	A	85	GLU	-1	-0.824	-0.891	13.682	0.421	0.421	0.000	0.000	0.000	0.000
25	A	86	LYS	1	0.850	0.904	15.486	-0.092	-0.092	0.000	0.000	0.000	0.000
26	A	87	GLU	-1	-0.853	-0.919	15.430	0.044	0.044	0.000	0.000	0.000	0.000
27	A	88	GLN	0	-0.033	-0.018	13.833	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	89	VAL	0	-0.001	-0.003	17.118	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	90	LEU	0	-0.016	-0.010	20.588	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	91	MET	0	0.017	0.008	23.070	0.016	0.016	0.000	0.000	0.000	0.000
31	A	92	GLY	0	0.051	0.031	26.010	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	93	ILE	0	-0.045	-0.025	27.365	0.005	0.005	0.000	0.000	0.000	0.000
33	A	94	GLY	0	0.023	0.007	30.282	0.004	0.004	0.000	0.000	0.000	0.000
34	A	95	LYS	1	0.890	0.929	33.284	0.039	0.039	0.000	0.000	0.000	0.000
35	A	96	GLY	0	0.050	0.038	33.172	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	97	ALA	0	-0.008	0.018	29.663	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	98	GLU	-1	-0.890	-0.969	25.961	-0.064	-0.064	0.000	0.000	0.000	0.000
38	A	99	THR	0	-0.046	-0.019	22.397	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	100	LYS	1	0.955	0.980	15.606	0.240	0.240	0.000	0.000	0.000	0.000
40	A	101	THR	0	-0.001	-0.004	20.032	0.006	0.006	0.000	0.000	0.000	0.000
41	A	102	HIS	0	0.015	0.002	13.524	0.017	0.017	0.000	0.000	0.000	0.000
42	A	103	VAL	0	-0.015	0.002	18.965	0.007	0.007	0.000	0.000	0.000	0.000
43	A	104	GLU	-1	-0.839	-0.916	19.888	0.071	0.071	0.000	0.000	0.000	0.000
44	A	105	VAL	0	-0.019	0.009	17.929	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	106	SER	0	0.014	-0.015	20.878	0.006	0.006	0.000	0.000	0.000	0.000
46	A	107	ALA	0	0.028	0.006	24.304	0.012	0.012	0.000	0.000	0.000	0.000
47	A	108	LYS	1	0.893	0.940	25.021	-0.035	-0.035	0.000	0.000	0.000	0.000
48	A	109	ASP	-1	-0.816	-0.881	21.776	0.058	0.058	0.000	0.000	0.000	0.000
49	A	110	ARG	1	0.917	0.963	22.056	-0.093	-0.093	0.000	0.000	0.000	0.000
50	A	111	ILE	0	0.011	0.010	23.738	0.012	0.012	0.000	0.000	0.000	0.000
51	A	112	LYS	1	0.838	0.910	23.664	-0.080	-0.080	0.000	0.000	0.000	0.000
52	A	113	ALA	0	0.022	0.006	21.161	0.006	0.006	0.000	0.000	0.000	0.000
53	A	114	LEU	0	0.027	0.006	22.758	0.012	0.012	0.000	0.000	0.000	0.000
54	A	115	GLU	-1	-0.832	-0.896	25.812	0.090	0.090	0.000	0.000	0.000	0.000
55	A	116	LEU	0	-0.053	-0.034	21.239	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	117	LEU	0	0.000	0.003	20.961	0.006	0.006	0.000	0.000	0.000	0.000
57	A	118	GLY	0	0.000	0.007	24.399	0.001	0.001	0.000	0.000	0.000	0.000
58	A	119	LYS	1	0.799	0.888	26.392	-0.109	-0.109	0.000	0.000	0.000	0.000
59	A	120	ALA	0	-0.048	0.004	24.168	-0.001	-0.001	0.000	0.000	0.000	0.000

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