FMO DATABASE

FMODB ID: R8648

Calculation Name: 6B29-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6B29

Chain ID: A

ChEMBL ID:

UniProt ID: Q96MF2

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	OptH
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	-307796.438298
FMO2-HF: Nuclear repulsion	285883.908534
FMO2-HF: Total energy	-21912.529764
FMO2-MP2: Total energy	-21978.498677

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:3:ALA)

Summations of interaction energy for fragment #1(A:3: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.
-1.488	0.482	0.309	-0.77	-1.511	0

Interaction energy analysis for fragmet #1(A:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.024

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	5	VAL	0	-0.008	-0.003	3.127	0.177	1.748	0.121	-0.641	-1.052	0.001
4	A	6	HIS	0	0.034	0.010	5.235	0.038	0.073	-0.001	-0.004	-0.030	0.000
5	A	7	ARG	1	0.863	0.927	8.919	0.440	0.440	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.009	0.007	12.124	0.039	0.039	0.000	0.000	0.000	0.000
7	A	9	THR	0	0.018	0.012	14.803	0.014	0.014	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.927	0.950	17.863	0.157	0.157	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.020	-0.010	19.418	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	12	PHE	0	0.025	0.024	19.616	0.006	0.006	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.016	-0.006	20.769	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.024	0.019	21.186	0.003	0.003	0.000	0.000	0.000	0.000
13	A	15	ASN	0	0.047	0.009	22.117	0.002	0.002	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.955	0.950	22.390	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.942	-0.948	23.703	0.041	0.041	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.011	-0.002	23.274	0.007	0.007	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.007	0.003	20.576	0.010	0.010	0.000	0.000	0.000	0.000
18	A	20	GLN	0	0.007	0.021	18.715	0.003	0.003	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.055	-0.029	14.733	0.001	0.001	0.000	0.000	0.000	0.000
20	A	22	THR	0	-0.017	-0.006	18.298	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.026	0.000	13.490	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.948	0.969	17.449	0.123	0.123	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.944	0.963	17.191	0.161	0.161	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.870	-0.949	16.078	-0.241	-0.241	0.000	0.000	0.000	0.000
25	A	27	GLN	0	-0.034	-0.004	13.159	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.035	0.022	8.185	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.051	-0.021	8.572	0.106	0.106	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.017	-0.011	2.757	-0.480	-0.116	0.189	-0.125	-0.429	-0.001
29	A	31	GLN	0	0.024	0.004	5.214	0.074	0.074	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.840	0.906	5.292	-0.638	-0.638	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.029	0.014	7.438	-0.156	-0.156	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.865	-0.912	9.101	0.617	0.617	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.929	-0.981	11.513	0.068	0.068	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.031	0.016	13.981	0.024	0.024	0.000	0.000	0.000	0.000
35	A	37	GLY	0	-0.021	-0.002	17.624	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.037	0.028	18.971	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	39	TYR	0	-0.055	-0.031	16.919	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.059	0.028	10.653	0.032	0.032	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.947	0.990	11.404	-0.331	-0.331	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.023	0.018	9.225	0.039	0.039	0.000	0.000	0.000	0.000
41	A	43	TYR	0	-0.017	-0.027	7.142	0.044	0.044	0.000	0.000	0.000	0.000
42	A	44	THR	0	0.058	0.020	8.704	-0.067	-0.067	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.047	0.036	10.437	-0.047	-0.047	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.875	0.924	11.169	0.035	0.035	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.933	0.966	13.640	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	48	VAL	0	0.021	0.003	11.438	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	49	GLY	0	-0.015	0.005	13.491	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.002	0.000	14.032	0.005	0.005	0.000	0.000	0.000	0.000
49	A	51	PHE	0	-0.003	-0.010	14.209	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.058	0.024	15.909	0.016	0.016	0.000	0.000	0.000	0.000
51	A	53	THR	0	-0.010	-0.013	14.192	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.838	-0.909	15.881	-0.099	-0.099	0.000	0.000	0.000	0.000
53	A	55	PHE	0	-0.136	-0.072	17.567	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.032	-0.010	11.319	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.864	-0.926	13.217	-0.330	-0.330	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.788	-0.870	7.305	-1.081	-1.081	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.048	-0.030	7.968	-0.074	-0.074	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ALA)