FMO DATABASE

FMODB ID: MN21Z

Calculation Name: 2BZX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BZX

Chain ID: A

ChEMBL ID:

UniProt ID: P46109

Base Structure: X-ray

Registration Date: 2023-09-23

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	60
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-327356.421493
FMO2-HF: Nuclear repulsion	303992.859675
FMO2-HF: Total energy	-23363.561817
FMO2-MP2: Total energy	-23432.012926

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:1:PRO)

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

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.
-6.736	-0.697	5.366	-4.282	-7.124	-0.013

Interaction energy analysis for fragmet #1(A:1:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : 0.002

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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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	3	PHE	0	0.014	-0.002	3.445	-1.350	1.743	0.014	-1.636	-1.472	0.003
4	A	4	ALA	0	0.023	0.011	6.006	0.058	0.058	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.850	0.938	8.901	0.524	0.524	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.016	0.016	12.170	0.010	0.010	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.008	-0.010	14.449	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.009	-0.005	17.584	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.842	0.901	18.215	0.007	0.007	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.765	0.874	15.907	-0.127	-0.127	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.045	0.025	18.665	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.053	-0.024	18.515	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	CYS	0	0.035	0.020	20.683	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.009	-0.002	23.571	0.013	0.013	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.011	-0.007	25.794	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.792	-0.849	19.796	0.198	0.198	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.912	0.926	19.816	-0.141	-0.141	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.001	0.009	16.430	0.028	0.028	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.060	-0.040	15.261	0.036	0.036	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.030	-0.001	10.203	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.030	-0.017	14.635	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.019	-0.012	12.052	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.738	-0.848	16.019	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.023	-0.025	16.725	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.018	0.008	16.514	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.822	-0.913	12.892	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.022	-0.016	8.624	-0.074	-0.074	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.000	-0.006	7.570	0.112	0.112	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.904	0.952	2.359	-3.090	-3.155	2.920	-0.593	-2.262	0.006
30	A	30	VAL	0	-0.034	-0.010	4.230	0.342	0.689	0.001	-0.072	-0.276	0.000
31	A	31	THR	0	0.008	-0.025	2.454	-3.223	-0.391	2.421	-2.327	-2.926	-0.022
32	A	32	ARG	1	0.841	0.892	3.337	-0.366	-0.534	0.010	0.346	-0.188	0.000
33	A	33	MET	0	0.027	0.019	4.985	-0.259	-0.259	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.020	-0.027	7.923	0.016	0.016	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.030	0.013	11.277	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.006	0.006	13.954	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.031	0.011	15.120	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.022	0.004	14.391	-0.050	-0.050	0.000	0.000	0.000	0.000
39	A	39	TRP	0	0.037	0.035	8.763	0.028	0.028	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.803	-0.867	7.804	1.024	1.024	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.039	-0.003	5.909	0.135	0.135	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.868	-0.906	5.595	1.222	1.222	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.005	0.008	8.117	-0.066	-0.066	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.014	-0.013	10.136	0.024	0.024	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.051	0.039	10.995	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.868	0.948	11.962	-0.083	-0.083	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.896	0.923	8.819	-0.668	-0.668	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.037	0.017	10.134	-0.088	-0.088	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.015	0.013	10.555	0.061	0.061	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.001	-0.012	8.297	-0.070	-0.070	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.032	0.011	13.422	0.008	0.008	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.069	0.033	12.382	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.034	0.015	13.496	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	54	HIS	1	0.843	0.929	15.611	0.028	0.028	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.009	0.005	10.434	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.948	0.986	13.241	0.313	0.313	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.047	0.019	7.652	0.013	0.013	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.013	-0.036	9.644	0.173	0.173	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.861	-0.908	10.298	-1.202	-1.202	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.042	-0.013	12.076	0.033	0.033	0.000	0.000	0.000	0.000

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