FMO DATABASE

FMODB ID: KR1R3

Calculation Name: 3F6N-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F6N

Chain ID: A

ChEMBL ID:

UniProt ID: P03551

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	72
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-277554.404524
FMO2-HF: Nuclear repulsion	250148.963595
FMO2-HF: Total energy	-27405.44093
FMO2-MP2: Total energy	-27484.075863

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:2:ACE )

Summations of interaction energy for fragment #1(A:2: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.
-1.052	0.573	0.14	-0.673	-1.092	-0.001

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.010

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	A	4	LEU	0	0.086	0.053	3.846	0.772	1.593	-0.005	-0.382	-0.434	-0.001
4	A	5	ASN	0	0.006	-0.007	3.328	-0.652	-0.400	0.036	-0.100	-0.188	0.000
5	A	6	GLN	0	-0.043	-0.004	2.989	0.034	0.484	0.109	-0.173	-0.385	0.000
6	A	7	ILE	0	0.106	0.046	4.564	0.137	0.239	0.000	-0.018	-0.085	0.000
7	A	8	GLN	0	-0.005	0.001	7.820	0.094	0.094	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.938	0.950	5.201	-1.135	-1.135	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.873	-0.932	8.260	-0.403	-0.403	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.015	-0.004	10.563	0.015	0.015	0.000	0.000	0.000	0.000
11	A	12	SER	0	-0.065	-0.040	12.318	0.033	0.033	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.934	-0.955	12.915	0.030	0.030	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.041	0.031	14.528	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.029	-0.010	16.643	0.009	0.009	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.017	-0.039	17.928	0.008	0.008	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.854	-0.910	18.899	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.070	-0.039	20.582	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.840	0.911	22.280	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.060	0.030	23.908	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	MET	0	0.028	0.019	24.424	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.930	0.969	26.665	0.014	0.014	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.045	-0.020	28.430	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.841	-0.926	29.652	0.003	0.003	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.028	-0.011	29.629	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.912	0.964	32.742	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.053	0.025	34.459	0.000	0.000	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.005	0.005	33.623	0.000	0.000	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.011	-0.027	36.706	0.000	0.000	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.981	-0.972	38.690	0.003	0.003	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.005	0.026	40.042	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.032	-0.033	40.108	0.000	0.000	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.027	-0.002	42.967	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.063	-0.071	44.070	0.001	0.001	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.081	-0.021	45.633	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	ASN	0	0.049	0.029	48.291	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.023	0.009	51.570	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.053	0.026	49.675	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.949	0.961	53.458	0.011	0.011	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.849	-0.910	56.221	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.024	0.010	54.704	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.045	-0.034	56.254	0.000	0.000	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.939	-0.963	59.233	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.016	-0.011	60.189	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.012	-0.010	59.303	0.000	0.000	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.010	-0.011	62.494	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.020	0.009	64.664	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.885	0.938	65.346	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.007	0.011	63.951	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.026	0.018	68.054	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.032	0.023	70.292	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.887	-0.946	69.523	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.010	-0.006	70.868	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.019	-0.039	74.057	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.913	0.963	73.304	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.036	0.027	76.020	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.026	-0.019	77.777	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.017	-0.032	80.102	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.983	-0.977	80.934	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	CYS	0	-0.098	-0.037	82.945	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	PRO	0	0.019	0.005	81.641	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	CYS	0	-0.048	-0.032	84.192	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	ASN	0	0.044	0.023	87.012	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.948	0.965	88.835	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.867	-0.926	90.087	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	ILE	0	0.011	0.008	90.992	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.015	-0.026	93.542	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.958	-0.960	94.835	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.045	-0.010	97.051	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.103	-0.044	97.614	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.029	0.018	99.818	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.083	-0.050	98.002	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	NME	0	-0.001	0.008	99.265	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )