FMO DATABASE

FMODB ID: LL5Q9

Calculation Name: 3T5V-C-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T5V

Chain ID: C

ChEMBL ID:

UniProt ID: P46674

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	59
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-221699.802584
FMO2-HF: Nuclear repulsion	197454.810413
FMO2-HF: Total energy	-24244.99217
FMO2-MP2: Total energy	-24316.428208

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(C:22:ACE )

Summations of interaction energy for fragment #1(C:22:ACE )

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.
1.967	2.635	-0.005	-0.322	-0.34	0

Interaction energy analysis for fragmet #1(C:22:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.016

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].
3	C	24	ILE	0	0.004	-0.019	3.831	1.580	2.248	-0.005	-0.322	-0.340
4	C	25	ASN	0	-0.020	-0.015	7.071	0.064	0.064	0.000	0.000	0.000
5	C	26	LYS	1	0.925	0.969	10.370	0.369	0.369	0.000	0.000	0.000
6	C	27	LYS	1	0.972	0.978	12.387	0.183	0.183	0.000	0.000	0.000
7	C	28	SER	0	-0.006	-0.003	14.229	-0.003	-0.003	0.000	0.000	0.000
8	C	29	LEU	0	-0.053	-0.036	16.052	0.003	0.003	0.000	0.000	0.000
9	C	30	GLU	-1	-0.899	-0.930	18.088	-0.055	-0.055	0.000	0.000	0.000
10	C	31	GLU	-1	-1.013	-1.013	18.702	-0.047	-0.047	0.000	0.000	0.000
11	C	32	ASP	-1	-0.943	-0.974	21.334	-0.001	-0.001	0.000	0.000	0.000
12	C	33	ASP	-1	-0.881	-0.938	23.143	-0.048	-0.048	0.000	0.000	0.000
13	C	34	GLU	-1	-1.098	-1.025	25.383	-0.033	-0.033	0.000	0.000	0.000
14	C	35	PHE	0	-0.055	-0.037	27.809	0.005	0.005	0.000	0.000	0.000
15	C	36	GLU	-1	-0.900	-0.952	29.050	0.008	0.008	0.000	0.000	0.000
16	C	37	ASP	-1	-0.914	-0.961	31.621	-0.007	-0.007	0.000	0.000	0.000
17	C	38	PHE	0	-0.040	-0.028	34.878	0.002	0.002	0.000	0.000	0.000
18	C	39	PRO	0	-0.066	-0.042	37.931	0.000	0.000	0.000	0.000	0.000
19	C	40	ILE	0	-0.069	-0.023	40.681	0.001	0.001	0.000	0.000	0.000
20	C	41	ASP	-1	-0.933	-0.944	43.515	-0.001	-0.001	0.000	0.000	0.000
21	C	42	NME	0	-0.046	-0.029	44.898	0.000	0.000	0.000	0.000	0.000
22	C	52	ACE	0	-0.007	-0.017	54.682	0.000	0.000	0.000	0.000	0.000
23	C	53	ALA	0	0.022	-0.004	50.581	0.000	0.000	0.000	0.000	0.000
24	C	54	VAL	0	-0.019	0.008	49.187	-0.001	-0.001	0.000	0.000	0.000
25	C	55	THR	0	0.053	0.001	45.734	0.001	0.001	0.000	0.000	0.000
26	C	56	GLN	0	-0.073	-0.007	46.675	-0.001	-0.001	0.000	0.000	0.000
27	C	57	THR	0	-0.002	-0.009	43.523	0.002	0.002	0.000	0.000	0.000
28	C	58	ASN	0	-0.086	-0.045	44.389	0.000	0.000	0.000	0.000	0.000
29	C	59	ILE	0	0.014	0.002	38.196	0.001	0.001	0.000	0.000	0.000
30	C	60	TRP	0	-0.033	-0.014	36.046	-0.001	-0.001	0.000	0.000	0.000
31	C	61	GLU	-1	-0.927	-0.963	39.536	-0.001	-0.001	0.000	0.000	0.000
32	C	62	GLU	-1	-0.926	-0.961	42.289	-0.008	-0.008	0.000	0.000	0.000
33	C	63	ASN	0	-0.031	-0.027	45.278	-0.002	-0.002	0.000	0.000	0.000
34	C	64	TRP	0	0.044	0.026	39.707	0.000	0.000	0.000	0.000	0.000
35	C	65	ASP	-1	-1.003	-1.009	42.547	-0.013	-0.013	0.000	0.000	0.000
36	C	66	ASP	-1	-0.971	-0.974	44.084	-0.005	-0.005	0.000	0.000	0.000
37	C	67	VAL	0	-0.033	-0.003	43.833	0.001	0.001	0.000	0.000	0.000
38	C	68	GLU	-1	-0.956	-0.964	44.467	-0.006	-0.006	0.000	0.000	0.000
39	C	69	VAL	0	-0.066	-0.051	40.890	0.002	0.002	0.000	0.000	0.000
40	C	70	ASP	-1	-0.995	-0.992	42.380	0.003	0.003	0.000	0.000	0.000
41	C	71	ASP	-1	-0.780	-0.915	36.822	-0.002	-0.002	0.000	0.000	0.000
42	C	72	ASP	-1	-0.919	-0.948	35.854	0.007	0.007	0.000	0.000	0.000
43	C	73	PHE	0	-0.007	-0.007	34.888	-0.002	-0.002	0.000	0.000	0.000
44	C	74	THR	0	0.024	0.006	36.863	-0.002	-0.002	0.000	0.000	0.000
45	C	75	ASN	0	-0.019	-0.011	40.233	-0.002	-0.002	0.000	0.000	0.000
46	C	76	GLU	-1	-0.957	-0.969	35.988	-0.008	-0.008	0.000	0.000	0.000
47	C	77	LEU	0	-0.032	-0.017	37.976	-0.001	-0.001	0.000	0.000	0.000
48	C	78	LYS	1	0.941	0.966	41.201	0.004	0.004	0.000	0.000	0.000
49	C	79	ALA	0	0.023	0.024	42.628	0.000	0.000	0.000	0.000	0.000
50	C	80	GLU	-1	-0.937	-0.975	41.427	-0.013	-0.013	0.000	0.000	0.000
51	C	81	LEU	0	-0.034	-0.019	43.640	-0.001	-0.001	0.000	0.000	0.000
52	C	82	ASP	-1	-0.940	-0.972	46.487	-0.005	-0.005	0.000	0.000	0.000
53	C	83	ARG	1	0.814	0.914	41.769	0.008	0.008	0.000	0.000	0.000
54	C	84	TYR	0	0.062	0.035	46.541	0.000	0.000	0.000	0.000	0.000
55	C	85	LYS	1	0.941	0.963	48.301	0.008	0.008	0.000	0.000	0.000
56	C	86	ARG	1	0.900	0.933	49.665	0.005	0.005	0.000	0.000	0.000
57	C	87	GLU	-1	-1.034	-0.998	47.899	-0.013	-0.013	0.000	0.000	0.000
58	C	88	ASN	0	-0.085	-0.028	50.134	0.000	0.000	0.000	0.000	0.000
59	C	89	GLN	-1	-0.969	-0.978	53.995	-0.008	-0.008	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:22:ACE )