FMO DATABASE

FMODB ID: 982V2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-328420.780222
FMO2-HF: Nuclear repulsion	305057.716247
FMO2-HF: Total energy	-23363.063975
FMO2-MP2: Total energy	-23431.577874

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.
-5.659	-1.845	9.653	-4.871	-8.596	-0.015

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 : -0.018 / q_NPA : -0.009

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	0.013	0.000	3.121	-1.840	1.557	0.110	-1.783	-1.725	-0.001
4	A	4	ALA	0	-0.002	-0.003	5.650	0.007	0.007	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.841	0.924	8.435	0.576	0.576	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.021	0.024	11.778	0.010	0.010	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.021	-0.024	13.805	0.009	0.009	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.019	-0.002	17.080	0.008	0.008	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.838	0.906	18.103	0.032	0.032	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.804	0.902	15.528	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.024	0.013	18.643	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.048	-0.001	18.334	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	CYS	0	0.015	0.008	20.545	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.019	-0.002	23.435	0.012	0.012	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.005	0.006	25.101	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.806	-0.887	19.416	0.121	0.121	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.865	0.914	19.205	-0.097	-0.097	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.094	0.051	16.003	0.022	0.022	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.050	-0.005	14.738	0.022	0.022	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.078	-0.046	10.041	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.002	-0.012	14.483	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.039	-0.022	11.868	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.773	-0.862	15.885	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.002	-0.024	16.223	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.009	-0.004	16.000	0.013	0.013	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.815	-0.906	12.546	-0.053	-0.053	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.046	-0.030	8.208	-0.087	-0.087	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.004	-0.003	6.881	0.131	0.131	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.889	0.955	2.358	-3.349	-3.618	3.629	-0.692	-2.667	0.005
30	A	30	VAL	0	-0.031	-0.023	3.525	-0.113	0.731	0.051	-0.293	-0.602	-0.001
31	A	31	THR	0	0.039	-0.018	2.123	-1.509	-1.178	5.869	-2.837	-3.363	-0.018
32	A	32	ARG	1	0.833	0.896	3.184	0.357	-0.167	-0.005	0.738	-0.209	0.000
33	A	33	MET	0	0.012	0.009	4.756	-0.188	-0.153	-0.001	-0.004	-0.030	0.000
34	A	34	ASN	0	-0.020	-0.012	8.113	0.046	0.046	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.027	0.013	11.476	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.002	0.003	14.010	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.041	0.015	16.144	0.030	0.030	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.017	-0.005	13.672	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	39	TRP	0	0.020	0.012	8.371	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.826	-0.899	7.248	0.730	0.730	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.016	0.008	5.828	0.060	0.060	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.831	-0.895	5.717	1.248	1.248	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.040	0.000	8.325	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.000	0.003	10.392	0.037	0.037	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.068	0.034	10.846	-0.032	-0.032	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.879	0.957	11.570	-0.059	-0.059	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.877	0.928	8.615	-0.696	-0.696	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.069	0.029	10.410	-0.083	-0.083	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.033	0.005	10.373	0.020	0.020	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.004	-0.001	7.864	-0.041	-0.041	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.023	0.023	12.852	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.077	0.040	12.049	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.029	0.007	13.020	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	54	HIS	1	0.819	0.922	15.052	0.112	0.112	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.019	0.017	9.900	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.981	1.006	12.415	0.368	0.368	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.037	0.023	7.317	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.014	-0.038	9.262	0.200	0.200	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.866	-0.921	9.997	-1.353	-1.353	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.021	-0.001	11.840	0.036	0.036	0.000	0.000	0.000	0.000

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