FMO DATABASE

FMODB ID: 2245R

Calculation Name: 1B35-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B35

Chain ID: D

ChEMBL ID:

UniProt ID: P13418

Base Structure: X-ray

Registration Date: 2023-03-13

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	57
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-207244.964006
FMO2-HF: Nuclear repulsion	186931.552501
FMO2-HF: Total energy	-20313.411506
FMO2-MP2: Total energy	-20374.093804

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(D:1:ALA)

Summations of interaction energy for fragment #1(D:1: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.
-24.741	-22.437	14.422	-8.803	-7.92	-0.085

Interaction energy analysis for fragmet #1(D:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / 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	D	3	SER	0	-0.034	-0.004	2.953	-2.658	-0.575	0.026	-1.013	-1.096	0.004
4	D	4	GLU	-1	-0.726	-0.871	1.868	-21.307	-22.370	14.384	-7.437	-5.884	-0.089
5	D	5	LEU	0	-0.008	-0.006	3.533	1.108	1.711	0.011	-0.193	-0.421	0.000
6	D	6	LYS	1	0.823	0.901	6.017	0.877	0.877	0.000	0.000	0.000	0.000
7	D	7	GLN	0	0.000	0.005	7.305	-0.108	-0.108	0.000	0.000	0.000	0.000
8	D	8	LEU	0	-0.005	0.006	8.333	0.245	0.245	0.000	0.000	0.000	0.000
9	D	9	GLU	-1	-0.851	-0.905	9.966	-0.098	-0.098	0.000	0.000	0.000	0.000
10	D	10	THR	0	-0.035	-0.037	12.069	0.137	0.137	0.000	0.000	0.000	0.000
11	D	11	ASN	0	-0.052	-0.029	12.452	0.155	0.155	0.000	0.000	0.000	0.000
12	D	12	ASN	0	-0.046	-0.022	14.468	0.058	0.058	0.000	0.000	0.000	0.000
13	D	13	SER	0	0.037	0.015	13.339	0.018	0.018	0.000	0.000	0.000	0.000
14	D	14	PRO	0	0.005	0.000	10.046	-0.066	-0.066	0.000	0.000	0.000	0.000
15	D	15	SER	0	-0.042	-0.016	11.177	-0.043	-0.043	0.000	0.000	0.000	0.000
16	D	16	THR	0	-0.024	-0.010	11.191	0.011	0.011	0.000	0.000	0.000	0.000
17	D	17	ALA	0	-0.015	-0.006	13.565	0.073	0.073	0.000	0.000	0.000	0.000
18	D	18	LEU	0	0.002	0.007	17.212	-0.010	-0.010	0.000	0.000	0.000	0.000
19	D	19	GLY	0	0.013	0.011	20.516	-0.018	-0.018	0.000	0.000	0.000	0.000
20	D	20	GLN	0	-0.030	-0.027	22.227	0.023	0.023	0.000	0.000	0.000	0.000
21	D	21	ILE	0	0.003	0.008	24.709	-0.009	-0.009	0.000	0.000	0.000	0.000
22	D	22	SER	0	0.022	-0.025	26.224	-0.010	-0.010	0.000	0.000	0.000	0.000
23	D	23	GLU	-1	-0.896	-0.929	27.204	-0.200	-0.200	0.000	0.000	0.000	0.000
24	D	24	GLY	0	-0.032	-0.009	28.932	0.014	0.014	0.000	0.000	0.000	0.000
25	D	25	LEU	0	-0.006	0.017	21.822	-0.004	-0.004	0.000	0.000	0.000	0.000
26	D	26	THR	0	-0.033	-0.034	25.409	0.010	0.010	0.000	0.000	0.000	0.000
27	D	27	THR	0	0.025	0.005	20.337	-0.001	-0.001	0.000	0.000	0.000	0.000
28	D	28	LEU	0	-0.024	-0.005	23.057	-0.008	-0.008	0.000	0.000	0.000	0.000
29	D	29	SER	0	0.005	0.006	25.375	0.003	0.003	0.000	0.000	0.000	0.000
30	D	30	HIS	0	-0.006	0.001	16.225	0.040	0.040	0.000	0.000	0.000	0.000
31	D	31	ILE	0	0.008	0.002	20.319	0.002	0.002	0.000	0.000	0.000	0.000
32	D	32	PRO	0	-0.044	-0.004	15.154	-0.004	-0.004	0.000	0.000	0.000	0.000
33	D	33	VAL	0	0.039	0.006	15.065	0.049	0.049	0.000	0.000	0.000	0.000
34	D	34	LEU	0	0.040	0.010	12.452	-0.067	-0.067	0.000	0.000	0.000	0.000
35	D	35	GLY	0	0.006	0.034	11.021	0.004	0.004	0.000	0.000	0.000	0.000
36	D	36	ASN	0	-0.074	-0.054	8.998	-0.135	-0.135	0.000	0.000	0.000	0.000
37	D	37	ILE	0	0.017	-0.001	7.105	0.167	0.167	0.000	0.000	0.000	0.000
38	D	38	PHE	0	0.012	0.006	3.583	0.326	0.586	0.003	-0.065	-0.197	0.000
39	D	39	SER	0	-0.038	-0.018	4.073	-0.247	-0.094	-0.001	-0.032	-0.120	0.000
40	D	40	THR	0	0.001	0.002	6.036	0.089	0.089	0.000	0.000	0.000	0.000
41	D	41	PRO	0	0.007	0.018	4.331	0.741	0.951	0.000	-0.058	-0.151	0.000
42	D	42	ALA	0	0.033	-0.010	5.132	-1.616	-1.558	-0.001	-0.005	-0.051	0.000
43	D	43	TRP	0	0.007	0.007	5.937	-0.801	-0.801	0.000	0.000	0.000	0.000
44	D	44	ILE	0	-0.027	0.003	8.839	-0.457	-0.457	0.000	0.000	0.000	0.000
45	D	45	SER	0	-0.071	-0.069	11.165	-0.142	-0.142	0.000	0.000	0.000	0.000
46	D	46	ALA	0	0.052	0.017	13.673	-0.038	-0.038	0.000	0.000	0.000	0.000
47	D	47	LYS	1	0.885	0.948	12.735	-0.913	-0.913	0.000	0.000	0.000	0.000
48	D	48	ALA	0	0.061	0.026	17.723	0.035	0.035	0.000	0.000	0.000	0.000
49	D	49	ALA	0	0.031	0.008	17.610	0.002	0.002	0.000	0.000	0.000	0.000
50	D	50	ASP	-1	-0.785	-0.858	13.616	0.886	0.886	0.000	0.000	0.000	0.000
51	D	51	LEU	0	0.025	0.013	15.324	0.026	0.026	0.000	0.000	0.000	0.000
52	D	52	ALA	0	0.019	0.010	17.831	-0.016	-0.016	0.000	0.000	0.000	0.000
53	D	53	LYS	1	0.871	0.925	12.875	-0.753	-0.753	0.000	0.000	0.000	0.000
54	D	54	LEU	0	-0.029	-0.005	13.799	-0.004	-0.004	0.000	0.000	0.000	0.000
55	D	55	PHE	0	-0.035	-0.022	16.026	-0.025	-0.025	0.000	0.000	0.000	0.000
56	D	56	GLY	0	0.002	0.016	18.292	-0.041	-0.041	0.000	0.000	0.000	0.000
57	D	57	PHE	0	-0.073	-0.026	19.335	-0.041	-0.041	0.000	0.000	0.000	0.000

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