FMO DATABASE

FMODB ID: 3QRYL

Calculation Name: 2Z3X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z3X

Chain ID: A

ChEMBL ID:

UniProt ID: P02958

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	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	56
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-242624.412219
FMO2-HF: Nuclear repulsion	221848.841165
FMO2-HF: Total energy	-20775.571054
FMO2-MP2: Total energy	-20835.531747

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-0.014	1.225	-0.008	-0.541	-0.69	0.002

Interaction energy analysis for fragmet #1(A:2:ALA)

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 : 0.001

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	4	LEU	0	0.051	0.041	3.811	-0.594	0.645	-0.008	-0.541	-0.690	0.002
4	A	5	LEU	0	0.040	0.006	6.309	0.433	0.433	0.000	0.000	0.000	0.000
5	A	6	ILE	0	0.038	0.016	9.546	0.091	0.091	0.000	0.000	0.000	0.000
6	A	7	PRO	0	-0.023	-0.005	8.203	-0.116	-0.116	0.000	0.000	0.000	0.000
7	A	8	GLN	0	0.057	0.019	9.621	-0.093	-0.093	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.023	0.010	11.401	0.019	0.019	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.007	-0.003	8.149	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	11	SER	0	0.051	0.028	9.263	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.041	0.021	12.053	0.026	0.026	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.011	-0.019	6.376	0.014	0.014	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.890	-0.912	9.072	-0.803	-0.803	0.000	0.000	0.000	0.000
14	A	15	GLN	0	0.031	-0.009	10.181	0.061	0.061	0.000	0.000	0.000	0.000
15	A	16	MET	0	-0.015	0.009	12.558	0.039	0.039	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.847	0.902	7.522	0.890	0.890	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.029	-0.023	11.740	0.036	0.036	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.890	-0.934	14.129	-0.183	-0.183	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.015	-0.012	13.739	0.027	0.027	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.029	-0.021	14.127	0.024	0.024	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.000	-0.002	16.099	0.028	0.028	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.826	-0.870	19.473	-0.167	-0.167	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.078	-0.049	17.950	0.018	0.018	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.003	0.023	20.186	0.014	0.014	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.092	-0.039	15.780	0.006	0.006	0.000	0.000	0.000	0.000
26	A	27	GLN	0	0.029	0.013	17.141	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.016	-0.013	10.336	0.000	0.000	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.032	0.012	12.965	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.009	-0.006	13.198	0.013	0.013	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.910	-0.951	13.991	-0.132	-0.132	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.052	-0.012	15.459	0.029	0.029	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.020	0.003	16.101	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.059	0.011	14.223	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.964	0.984	14.585	0.054	0.054	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.032	0.026	16.433	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.034	0.013	11.617	-0.044	-0.044	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.004	-0.004	11.912	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.073	-0.052	12.958	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.069	0.041	11.285	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.014	0.010	10.104	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.007	-0.010	10.713	0.017	0.017	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.772	-0.871	13.900	-0.128	-0.128	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.007	0.018	9.391	0.009	0.009	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.016	-0.009	11.730	0.018	0.018	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.870	0.935	13.464	0.142	0.142	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.729	0.808	16.238	0.213	0.213	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.003	0.000	11.682	0.012	0.012	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.007	0.001	15.915	0.022	0.022	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.941	0.973	18.188	0.105	0.105	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.014	0.000	18.021	0.010	0.010	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.015	0.003	18.830	0.009	0.009	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.019	-0.018	20.887	0.009	0.009	0.000	0.000	0.000	0.000
53	A	54	GLN	0	-0.006	-0.001	23.831	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.043	-0.004	23.401	0.008	0.008	0.000	0.000	0.000	0.000
55	A	56	MET	0	-0.034	-0.030	23.599	0.004	0.004	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.042	-0.005	26.457	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)