FMO DATABASE

FMODB ID: KR673

Calculation Name: 1B35-D-Xray308

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	57
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-206082.012912
FMO2-HF: Nuclear repulsion	185769.703733
FMO2-HF: Total energy	-20312.309179
FMO2-MP2: Total energy	-20372.999495

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.
-10.34	-5.477	0.424	-1.803	-3.484	0.001

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 : 0.068 / q_NPA : 0.031

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	D	3	SER	0	-0.004	-0.016	3.350	-3.819	-1.856	0.035	-0.925	-1.073	0.004
4	D	4	GLU	-1	-0.881	-0.942	2.723	-5.301	-3.932	0.302	-0.447	-1.224	-0.002
5	D	5	LEU	0	-0.012	-0.006	2.984	0.185	1.040	0.077	-0.293	-0.639	-0.001
6	D	6	LYS	1	0.957	0.987	5.851	0.497	0.497	0.000	0.000	0.000	0.000
7	D	7	GLN	0	-0.008	-0.020	7.676	-0.068	-0.068	0.000	0.000	0.000	0.000
8	D	8	LEU	0	-0.015	0.004	8.231	0.126	0.126	0.000	0.000	0.000	0.000
9	D	9	GLU	-1	-0.968	-0.976	9.908	-0.095	-0.095	0.000	0.000	0.000	0.000
10	D	10	THR	0	-0.081	-0.039	12.271	0.097	0.097	0.000	0.000	0.000	0.000
11	D	11	ASN	0	-0.009	-0.001	12.525	0.101	0.101	0.000	0.000	0.000	0.000
12	D	12	ASN	0	-0.022	-0.002	14.167	0.031	0.031	0.000	0.000	0.000	0.000
13	D	13	SER	0	0.010	-0.019	13.151	0.014	0.014	0.000	0.000	0.000	0.000
14	D	14	PRO	0	0.009	0.005	10.325	-0.027	-0.027	0.000	0.000	0.000	0.000
15	D	15	SER	0	-0.047	-0.013	11.277	-0.008	-0.008	0.000	0.000	0.000	0.000
16	D	16	THR	0	0.009	0.004	11.360	0.016	0.016	0.000	0.000	0.000	0.000
17	D	17	ALA	0	-0.017	-0.011	13.694	0.057	0.057	0.000	0.000	0.000	0.000
18	D	18	LEU	0	0.008	0.015	17.357	-0.013	-0.013	0.000	0.000	0.000	0.000
19	D	19	GLY	0	-0.003	0.002	20.669	-0.008	-0.008	0.000	0.000	0.000	0.000
20	D	20	GLN	0	-0.007	-0.013	22.323	0.024	0.024	0.000	0.000	0.000	0.000
21	D	21	ILE	0	-0.001	0.005	24.614	-0.009	-0.009	0.000	0.000	0.000	0.000
22	D	22	SER	0	0.025	-0.001	26.118	-0.001	-0.001	0.000	0.000	0.000	0.000
23	D	23	GLU	-1	-0.909	-0.961	27.079	-0.113	-0.113	0.000	0.000	0.000	0.000
24	D	24	GLY	0	-0.049	-0.012	29.108	0.006	0.006	0.000	0.000	0.000	0.000
25	D	25	LEU	0	0.000	0.011	21.510	0.000	0.000	0.000	0.000	0.000	0.000
26	D	26	THR	0	-0.028	-0.020	25.476	0.000	0.000	0.000	0.000	0.000	0.000
27	D	27	THR	0	-0.016	-0.011	20.104	0.008	0.008	0.000	0.000	0.000	0.000
28	D	28	LEU	0	0.018	0.003	22.787	-0.006	-0.006	0.000	0.000	0.000	0.000
29	D	29	SER	0	-0.013	-0.007	25.332	-0.001	-0.001	0.000	0.000	0.000	0.000
30	D	30	HIS	0	-0.006	0.005	16.063	0.028	0.028	0.000	0.000	0.000	0.000
31	D	31	ILE	0	0.023	0.012	20.352	-0.011	-0.011	0.000	0.000	0.000	0.000
32	D	32	PRO	0	-0.055	-0.008	15.277	0.010	0.010	0.000	0.000	0.000	0.000
33	D	33	VAL	0	0.043	0.015	14.906	0.017	0.017	0.000	0.000	0.000	0.000
34	D	34	LEU	0	0.049	0.022	12.934	-0.028	-0.028	0.000	0.000	0.000	0.000
35	D	35	GLY	0	0.017	0.038	11.274	-0.010	-0.010	0.000	0.000	0.000	0.000
36	D	36	ASN	0	-0.080	-0.079	9.174	-0.111	-0.111	0.000	0.000	0.000	0.000
37	D	37	ILE	0	0.026	0.006	7.115	0.157	0.157	0.000	0.000	0.000	0.000
38	D	38	PHE	0	0.008	0.002	3.308	0.190	0.490	0.009	-0.070	-0.239	0.000
39	D	39	SER	0	-0.023	-0.014	4.292	-0.553	-0.433	0.000	-0.017	-0.103	0.000
40	D	40	THR	0	-0.018	0.002	6.388	-0.088	-0.088	0.000	0.000	0.000	0.000
41	D	41	PRO	0	-0.015	-0.005	4.157	1.089	1.260	0.001	-0.040	-0.132	0.000
42	D	42	ALA	0	0.030	-0.013	4.721	-1.301	-1.216	0.000	-0.011	-0.074	0.000
43	D	43	TRP	0	0.020	0.021	5.626	-0.631	-0.631	0.000	0.000	0.000	0.000
44	D	44	ILE	0	-0.026	0.006	8.257	-0.398	-0.398	0.000	0.000	0.000	0.000
45	D	45	SER	0	-0.067	-0.037	10.691	-0.082	-0.082	0.000	0.000	0.000	0.000
46	D	46	ALA	0	0.064	0.021	13.278	-0.051	-0.051	0.000	0.000	0.000	0.000
47	D	47	LYS	1	0.936	0.977	13.923	-0.757	-0.757	0.000	0.000	0.000	0.000
48	D	48	ALA	0	0.045	0.013	17.207	0.011	0.011	0.000	0.000	0.000	0.000
49	D	49	ALA	0	0.002	-0.009	16.587	-0.007	-0.007	0.000	0.000	0.000	0.000
50	D	50	ASP	-1	-0.864	-0.931	12.323	0.862	0.862	0.000	0.000	0.000	0.000
51	D	51	LEU	0	0.002	0.000	14.841	-0.008	-0.008	0.000	0.000	0.000	0.000
52	D	52	ALA	0	0.003	0.012	17.421	-0.030	-0.030	0.000	0.000	0.000	0.000
53	D	53	LYS	1	1.013	0.995	13.503	-0.473	-0.473	0.000	0.000	0.000	0.000
54	D	54	LEU	0	-0.057	-0.008	13.727	-0.015	-0.015	0.000	0.000	0.000	0.000
55	D	55	PHE	0	-0.098	-0.061	15.819	-0.031	-0.031	0.000	0.000	0.000	0.000
56	D	56	GLY	0	-0.025	-0.007	18.112	-0.033	-0.033	0.000	0.000	0.000	0.000
57	D	57	PHE	-1	-0.987	-0.975	19.376	0.221	0.221	0.000	0.000	0.000	0.000

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