FMO DATABASE

FMODB ID: LJQ99

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	OptAll
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	-392428.438796
FMO2-HF: Nuclear repulsion	366615.68417
FMO2-HF: Total energy	-25812.754626
FMO2-MP2: Total energy	-25890.471619

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.
-37.157	-34.15	11.786	-7.591	-7.203	0.018

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 : 0.113 / q_NPA : 0.059

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	0.022	0.009	3.089	-0.856	1.067	-0.003	-0.914	-1.007	0.002
4	A	19	GLU	-1	-0.791	-0.894	2.370	-11.837	-9.586	3.710	-2.984	-2.978	-0.033
5	A	20	LYS	1	0.846	0.930	1.857	-23.647	-24.814	8.079	-3.693	-3.218	0.049
6	A	21	SER	0	0.017	0.010	7.267	0.371	0.371	0.000	0.000	0.000	0.000
7	A	22	LEU	0	0.033	0.002	9.453	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	23	GLY	0	0.052	0.047	12.391	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	24	LEU	0	0.053	0.034	7.809	0.003	0.003	0.000	0.000	0.000	0.000
10	A	25	LEU	0	-0.041	-0.019	11.811	0.044	0.044	0.000	0.000	0.000	0.000
11	A	26	THR	0	0.040	-0.001	13.922	0.011	0.011	0.000	0.000	0.000	0.000
12	A	27	THR	0	0.015	0.001	14.748	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	28	LYS	1	0.942	0.984	11.197	0.298	0.298	0.000	0.000	0.000	0.000
14	A	29	PHE	0	0.014	0.004	16.821	0.020	0.020	0.000	0.000	0.000	0.000
15	A	30	VAL	0	0.009	0.005	19.633	0.010	0.010	0.000	0.000	0.000	0.000
16	A	31	SER	0	0.004	-0.006	18.991	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	32	LEU	0	-0.033	-0.017	20.945	0.009	0.009	0.000	0.000	0.000	0.000
18	A	33	LEU	0	-0.023	-0.019	22.696	0.011	0.011	0.000	0.000	0.000	0.000
19	A	34	GLN	0	-0.020	-0.013	23.765	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	35	GLU	-1	-0.845	-0.892	25.444	-0.118	-0.118	0.000	0.000	0.000	0.000
21	A	36	ALA	0	-0.038	-0.015	26.919	0.007	0.007	0.000	0.000	0.000	0.000
22	A	37	LYS	1	0.834	0.889	28.747	0.102	0.102	0.000	0.000	0.000	0.000
23	A	38	ASP	-1	-0.886	-0.933	32.274	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	39	GLY	0	-0.042	-0.014	31.572	0.004	0.004	0.000	0.000	0.000	0.000
25	A	40	VAL	0	-0.019	-0.001	31.487	0.009	0.009	0.000	0.000	0.000	0.000
26	A	41	LEU	0	0.063	0.025	24.068	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	42	ASP	-1	-0.835	-0.901	27.618	0.072	0.072	0.000	0.000	0.000	0.000
28	A	43	LEU	0	-0.021	-0.040	24.577	0.003	0.003	0.000	0.000	0.000	0.000
29	A	44	LYS	1	0.889	0.946	24.013	-0.075	-0.075	0.000	0.000	0.000	0.000
30	A	45	LEU	0	0.109	0.062	23.085	0.014	0.014	0.000	0.000	0.000	0.000
31	A	46	ALA	0	0.021	0.015	21.605	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	47	ALA	0	-0.038	-0.029	19.406	0.006	0.006	0.000	0.000	0.000	0.000
33	A	48	ASP	-1	-0.883	-0.942	18.104	0.163	0.163	0.000	0.000	0.000	0.000
34	A	49	THR	0	-0.005	-0.019	17.616	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	50	LEU	0	-0.106	-0.046	15.684	-0.052	-0.052	0.000	0.000	0.000	0.000
36	A	51	ALA	0	-0.060	-0.046	11.848	0.076	0.076	0.000	0.000	0.000	0.000
37	A	52	VAL	0	0.041	0.039	13.558	0.113	0.113	0.000	0.000	0.000	0.000
38	A	53	ARG	1	0.824	0.934	9.801	-0.935	-0.935	0.000	0.000	0.000	0.000
39	A	54	GLN	0	0.046	-0.009	13.546	0.042	0.042	0.000	0.000	0.000	0.000
40	A	55	LYS	1	0.867	0.936	16.689	-0.178	-0.178	0.000	0.000	0.000	0.000
41	A	56	ARG	1	0.868	0.915	18.921	-0.335	-0.335	0.000	0.000	0.000	0.000
42	A	57	ARG	1	0.861	0.910	14.200	-0.535	-0.535	0.000	0.000	0.000	0.000
43	A	58	ILE	0	0.023	0.020	17.676	-0.035	-0.035	0.000	0.000	0.000	0.000
44	A	59	TYR	0	0.039	0.019	20.192	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	60	ASP	-1	-0.776	-0.843	18.294	0.339	0.339	0.000	0.000	0.000	0.000
46	A	61	ILE	0	-0.018	0.003	16.893	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	62	THR	0	-0.024	-0.023	20.751	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	63	ASN	0	-0.039	-0.033	24.349	0.003	0.003	0.000	0.000	0.000	0.000
49	A	64	VAL	0	0.006	0.012	21.268	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	65	LEU	0	0.003	0.000	22.800	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	66	GLU	-1	-0.784	-0.864	25.997	0.084	0.084	0.000	0.000	0.000	0.000
52	A	67	GLY	0	-0.016	0.004	28.092	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	68	ILE	0	-0.035	-0.011	26.642	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	69	GLY	0	0.040	0.032	29.687	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	70	LEU	0	-0.039	-0.020	26.439	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	71	ILE	0	-0.043	-0.016	26.151	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	72	GLU	-1	-0.826	-0.870	29.833	0.021	0.021	0.000	0.000	0.000	0.000
58	A	73	LYS	1	0.845	0.881	29.947	-0.094	-0.094	0.000	0.000	0.000	0.000
59	A	74	LYS	1	0.975	1.009	32.782	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	75	SER	0	-0.004	-0.014	33.650	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	76	LYS	1	0.983	0.995	32.810	-0.068	-0.068	0.000	0.000	0.000	0.000
62	A	77	ASN	0	-0.030	-0.032	27.852	0.008	0.008	0.000	0.000	0.000	0.000
63	A	78	SER	0	0.005	0.013	29.068	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	79	ILE	0	-0.041	-0.014	26.894	0.007	0.007	0.000	0.000	0.000	0.000
65	A	80	GLN	0	0.041	0.015	30.437	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	81	TRP	0	-0.010	-0.015	26.874	0.005	0.005	0.000	0.000	0.000	0.000
67	A	82	LYS	1	0.876	0.898	30.731	0.007	0.007	0.000	0.000	0.000	0.000

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