FMO DATABASE

FMODB ID: 3QK8L

Calculation Name: 1CF7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CF7

Chain ID: A

ChEMBL ID:

UniProt ID: Q16254

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	OptHSide
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	67
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-392280.541428
FMO2-HF: Nuclear repulsion	366468.284448
FMO2-HF: Total energy	-25812.256981
FMO2-MP2: Total energy	-25890.094596

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:16:SER)

Summations of interaction energy for fragment #1(A:16:SER)

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.
-42.059	-35.273	8.734	-7.639	-7.882	0.02

Interaction energy analysis for fragmet #1(A:16:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.130 / q_NPA : 0.069

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

Sort

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	18	HIS	0	0.023	0.007	3.113	-1.312	1.564	0.003	-1.272	-1.608	0.004
4	A	19	GLU	-1	-0.793	-0.909	2.332	-14.911	-11.350	2.830	-3.239	-3.152	-0.028
5	A	20	LYS	1	0.850	0.932	1.936	-25.147	-24.798	5.901	-3.128	-3.122	0.044
6	A	21	SER	0	0.045	0.017	6.885	0.541	0.541	0.000	0.000	0.000	0.000
7	A	22	LEU	0	0.019	0.007	9.613	-0.094	-0.094	0.000	0.000	0.000	0.000
8	A	23	GLY	0	0.079	0.046	12.910	-0.044	-0.044	0.000	0.000	0.000	0.000
9	A	24	LEU	0	0.046	0.030	7.988	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	25	LEU	0	-0.058	-0.042	11.574	0.064	0.064	0.000	0.000	0.000	0.000
11	A	26	THR	0	0.015	-0.009	13.779	0.031	0.031	0.000	0.000	0.000	0.000
12	A	27	THR	0	0.031	0.019	14.962	0.011	0.011	0.000	0.000	0.000	0.000
13	A	28	LYS	1	0.953	0.986	10.574	0.532	0.532	0.000	0.000	0.000	0.000
14	A	29	PHE	0	0.025	0.017	16.980	0.036	0.036	0.000	0.000	0.000	0.000
15	A	30	VAL	0	-0.009	-0.002	19.488	0.021	0.021	0.000	0.000	0.000	0.000
16	A	31	SER	0	0.018	0.013	19.598	0.002	0.002	0.000	0.000	0.000	0.000
17	A	32	LEU	0	-0.028	-0.025	20.137	0.020	0.020	0.000	0.000	0.000	0.000
18	A	33	LEU	0	-0.041	-0.031	22.373	0.018	0.018	0.000	0.000	0.000	0.000
19	A	34	GLN	0	-0.035	-0.022	23.899	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	35	GLU	-1	-0.907	-0.919	25.304	-0.165	-0.165	0.000	0.000	0.000	0.000
21	A	36	ALA	0	-0.006	-0.012	26.679	0.011	0.011	0.000	0.000	0.000	0.000
22	A	37	LYS	1	0.913	0.950	28.629	0.127	0.127	0.000	0.000	0.000	0.000
23	A	38	ASP	-1	-0.895	-0.925	32.063	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	39	GLY	0	-0.048	-0.037	31.558	0.002	0.002	0.000	0.000	0.000	0.000
25	A	40	VAL	0	-0.042	-0.020	31.220	0.009	0.009	0.000	0.000	0.000	0.000
26	A	41	LEU	0	0.049	0.029	23.685	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	42	ASP	-1	-0.826	-0.909	27.256	0.065	0.065	0.000	0.000	0.000	0.000
28	A	43	LEU	0	-0.066	-0.070	24.271	0.007	0.007	0.000	0.000	0.000	0.000
29	A	44	LYS	1	0.882	0.937	23.270	-0.092	-0.092	0.000	0.000	0.000	0.000
30	A	45	LEU	0	0.082	0.055	23.066	0.014	0.014	0.000	0.000	0.000	0.000
31	A	46	ALA	0	0.037	0.017	20.413	0.000	0.000	0.000	0.000	0.000	0.000
32	A	47	ALA	0	-0.038	-0.024	18.798	0.005	0.005	0.000	0.000	0.000	0.000
33	A	48	ASP	-1	-0.885	-0.933	17.697	0.166	0.166	0.000	0.000	0.000	0.000
34	A	49	THR	0	-0.018	-0.038	16.961	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	50	LEU	0	-0.088	-0.033	15.264	-0.075	-0.075	0.000	0.000	0.000	0.000
36	A	51	ALA	0	-0.086	-0.052	10.958	0.072	0.072	0.000	0.000	0.000	0.000
37	A	52	VAL	0	0.091	0.073	13.032	0.121	0.121	0.000	0.000	0.000	0.000
38	A	53	ARG	1	0.821	0.920	9.614	-1.038	-1.038	0.000	0.000	0.000	0.000
39	A	54	GLN	0	0.025	-0.006	12.984	0.059	0.059	0.000	0.000	0.000	0.000
40	A	55	LYS	1	0.936	0.972	16.307	-0.194	-0.194	0.000	0.000	0.000	0.000
41	A	56	ARG	1	0.873	0.925	18.127	-0.370	-0.370	0.000	0.000	0.000	0.000
42	A	57	ARG	1	0.890	0.919	13.592	-0.619	-0.619	0.000	0.000	0.000	0.000
43	A	58	ILE	0	0.021	0.020	17.229	-0.050	-0.050	0.000	0.000	0.000	0.000
44	A	59	TYR	0	0.033	0.015	19.659	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	60	ASP	-1	-0.779	-0.848	17.750	0.374	0.374	0.000	0.000	0.000	0.000
46	A	61	ILE	0	-0.027	-0.002	16.811	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	62	THR	0	0.012	-0.008	20.705	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	63	ASN	0	-0.043	-0.019	23.978	0.009	0.009	0.000	0.000	0.000	0.000
49	A	64	VAL	0	0.022	0.019	21.557	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	65	LEU	0	-0.003	-0.007	23.012	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	66	GLU	-1	-0.825	-0.909	26.086	0.072	0.072	0.000	0.000	0.000	0.000
52	A	67	GLY	0	-0.023	-0.003	28.220	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	68	ILE	0	-0.043	-0.015	26.750	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	69	GLY	0	0.064	0.053	29.906	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	70	LEU	0	-0.062	-0.031	26.732	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	71	ILE	0	-0.026	-0.011	26.511	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	72	GLU	-1	-0.880	-0.927	30.400	0.008	0.008	0.000	0.000	0.000	0.000
58	A	73	LYS	1	0.850	0.903	29.964	-0.084	-0.084	0.000	0.000	0.000	0.000
59	A	74	LYS	1	0.959	1.003	32.381	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	75	SER	0	0.000	-0.027	33.232	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	76	LYS	1	0.984	1.009	32.073	-0.079	-0.079	0.000	0.000	0.000	0.000
62	A	77	ASN	0	-0.065	-0.050	27.902	0.008	0.008	0.000	0.000	0.000	0.000
63	A	78	SER	0	0.036	0.023	28.735	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	79	ILE	0	-0.028	-0.017	26.496	0.010	0.010	0.000	0.000	0.000	0.000
65	A	80	GLN	0	0.042	0.022	30.170	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	81	TRP	0	-0.013	-0.011	27.034	0.002	0.002	0.000	0.000	0.000	0.000
67	A	82	LYS	1	0.930	0.955	30.899	0.042	0.042	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:16:SER)