FMO DATABASE

FMODB ID: Q12QY

Calculation Name: 4AWL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AWL

Chain ID: A

ChEMBL ID:

UniProt ID: P23511

Base Structure: X-ray

Registration Date: 2023-06-20

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	62
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-289325.551396
FMO2-HF: Nuclear repulsion	263145.610269
FMO2-HF: Total energy	-26179.941128
FMO2-MP2: Total energy	-26256.683783

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:232:MET)

Summations of interaction energy for fragment #1(A:232:MET)

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.
-6.526	1.167	0.506	-4.144	-4.055	0.015

Interaction energy analysis for fragmet #1(A:232:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.083 / q_NPA : 0.036

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	234	GLU	-1	-0.872	-0.923	3.804	-3.326	0.529	-0.039	-2.158	-1.658	0.004
4	A	235	PRO	0	0.011	0.017	6.875	0.135	0.135	0.000	0.000	0.000	0.000
5	A	236	LEU	0	-0.027	-0.007	10.605	0.080	0.080	0.000	0.000	0.000	0.000
6	A	237	TYR	0	-0.003	-0.005	9.684	0.008	0.008	0.000	0.000	0.000	0.000
7	A	238	VAL	0	0.006	0.007	9.084	0.078	0.078	0.000	0.000	0.000	0.000
8	A	239	ASN	0	0.005	-0.007	12.220	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	240	ALA	0	0.093	0.035	14.925	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	241	LYS	1	0.935	0.964	16.856	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	242	GLN	0	-0.005	-0.007	14.144	0.000	0.000	0.000	0.000	0.000	0.000
12	A	243	TYR	0	0.067	0.047	9.766	0.090	0.090	0.000	0.000	0.000	0.000
13	A	244	HIS	0	0.081	0.033	11.615	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	245	ARG	1	0.964	0.978	13.049	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	246	ILE	0	0.004	0.012	7.661	0.058	0.058	0.000	0.000	0.000	0.000
16	A	247	LEU	0	0.057	0.026	7.696	0.148	0.148	0.000	0.000	0.000	0.000
17	A	248	LYS	1	0.985	0.997	9.578	0.004	0.004	0.000	0.000	0.000	0.000
18	A	249	ARG	1	0.952	0.965	10.821	-0.250	-0.250	0.000	0.000	0.000	0.000
19	A	250	ARG	1	0.826	0.892	2.858	-2.111	1.727	0.545	-1.986	-2.397	0.011
20	A	251	GLN	0	0.049	0.026	7.854	0.155	0.155	0.000	0.000	0.000	0.000
21	A	252	ALA	0	-0.022	-0.008	10.227	0.028	0.028	0.000	0.000	0.000	0.000
22	A	253	ARG	1	0.907	0.945	7.269	-0.764	-0.764	0.000	0.000	0.000	0.000
23	A	254	ALA	0	0.032	0.027	7.499	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	255	LYS	1	0.886	0.956	9.438	-0.283	-0.283	0.000	0.000	0.000	0.000
25	A	256	LEU	0	-0.010	-0.022	13.135	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	257	GLU	-1	-0.904	-0.950	8.877	0.514	0.514	0.000	0.000	0.000	0.000
27	A	258	ALA	0	0.013	0.019	12.249	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	259	GLU	-1	-0.900	-0.954	13.524	0.150	0.150	0.000	0.000	0.000	0.000
29	A	260	GLY	0	0.009	0.011	17.136	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	261	LYS	1	0.991	0.993	17.230	-0.172	-0.172	0.000	0.000	0.000	0.000
31	A	262	ILE	0	-0.011	0.017	12.114	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	263	PRO	0	-0.091	-0.055	14.410	0.000	0.000	0.000	0.000	0.000	0.000
33	A	264	LYS	1	0.900	0.930	10.541	-0.375	-0.375	0.000	0.000	0.000	0.000
34	A	265	GLU	-1	-0.868	-0.913	13.149	0.096	0.096	0.000	0.000	0.000	0.000
35	A	266	ARG	1	0.950	0.969	15.862	-0.166	-0.166	0.000	0.000	0.000	0.000
36	A	267	ARG	1	0.878	0.939	18.720	-0.128	-0.128	0.000	0.000	0.000	0.000
37	A	268	LYS	1	0.965	0.994	22.300	-0.060	-0.060	0.000	0.000	0.000	0.000
38	A	269	TYR	0	-0.016	-0.047	24.945	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	270	LEU	0	-0.002	-0.010	24.524	0.004	0.004	0.000	0.000	0.000	0.000
40	A	271	HIS	0	0.037	0.014	27.384	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	272	GLU	-1	-0.739	-0.833	30.864	0.054	0.054	0.000	0.000	0.000	0.000
42	A	273	SER	0	0.028	0.007	33.024	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	274	ARG	1	0.951	0.952	33.100	-0.064	-0.064	0.000	0.000	0.000	0.000
44	A	275	HIS	0	-0.016	0.007	32.123	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	276	ARG	1	0.989	0.978	34.158	-0.048	-0.048	0.000	0.000	0.000	0.000
46	A	277	HIS	0	0.018	0.014	37.605	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	278	ALA	0	-0.022	-0.015	35.509	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	279	MET	0	-0.031	-0.017	34.181	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	280	ALA	0	0.001	0.022	38.594	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	281	ARG	1	0.873	0.952	40.245	-0.041	-0.041	0.000	0.000	0.000	0.000
51	A	282	LYS	1	0.997	1.004	42.923	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	283	ARG	1	0.888	0.926	37.238	-0.039	-0.039	0.000	0.000	0.000	0.000
53	A	284	GLY	0	-0.044	-0.020	44.394	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	285	GLU	-1	-0.863	-0.920	45.098	0.026	0.026	0.000	0.000	0.000	0.000
55	A	286	GLY	0	-0.010	-0.015	42.931	0.001	0.001	0.000	0.000	0.000	0.000
56	A	287	GLY	0	0.000	0.005	40.216	0.002	0.002	0.000	0.000	0.000	0.000
57	A	288	ARG	1	0.963	0.983	39.898	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	289	PHE	0	0.000	-0.004	37.413	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	290	PHE	0	0.078	0.022	42.781	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	291	SER	0	-0.040	-0.031	45.919	0.002	0.002	0.000	0.000	0.000	0.000
61	A	292	PRO	0	0.004	0.012	48.865	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	293	LYS	1	1.025	1.036	52.531	-0.024	-0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:232:MET)