FMO DATABASE

FMODB ID: K34N3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-289112.119959
FMO2-HF: Nuclear repulsion	262931.605451
FMO2-HF: Total energy	-26180.514508
FMO2-MP2: Total energy	-26257.201008

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.
-1.362	3.377	0.012	-2.621	-2.129	0.008

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 : 0.084 / q_NPA : 0.043

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	-0.864	-0.922	3.898	-1.710	0.777	-0.019	-1.362	-1.105	0.002
4	A	235	PRO	0	0.047	0.037	6.927	0.059	0.059	0.000	0.000	0.000	0.000
5	A	236	LEU	0	-0.028	-0.021	10.688	0.021	0.021	0.000	0.000	0.000	0.000
6	A	237	TYR	0	0.016	0.010	9.535	0.036	0.036	0.000	0.000	0.000	0.000
7	A	238	VAL	0	0.006	0.017	9.126	0.055	0.055	0.000	0.000	0.000	0.000
8	A	239	ASN	0	0.016	-0.010	12.360	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	240	ALA	0	0.101	0.045	15.095	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	241	LYS	1	0.930	0.962	17.057	0.053	0.053	0.000	0.000	0.000	0.000
11	A	242	GLN	0	-0.017	-0.010	14.465	0.008	0.008	0.000	0.000	0.000	0.000
12	A	243	TYR	0	0.016	0.018	9.739	0.110	0.110	0.000	0.000	0.000	0.000
13	A	244	HIS	0	0.102	0.040	12.044	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	245	ARG	1	0.944	0.975	13.923	0.053	0.053	0.000	0.000	0.000	0.000
15	A	246	ILE	0	0.026	0.008	8.304	0.052	0.052	0.000	0.000	0.000	0.000
16	A	247	LEU	0	0.042	0.020	8.452	0.077	0.077	0.000	0.000	0.000	0.000
17	A	248	LYS	1	0.915	0.953	10.177	0.100	0.100	0.000	0.000	0.000	0.000
18	A	249	ARG	1	0.961	0.970	11.426	-0.071	-0.071	0.000	0.000	0.000	0.000
19	A	250	ARG	1	0.856	0.931	3.273	0.427	2.679	0.031	-1.259	-1.024	0.006
20	A	251	GLN	0	0.073	0.038	8.199	0.182	0.182	0.000	0.000	0.000	0.000
21	A	252	ALA	0	-0.009	-0.002	10.526	0.045	0.045	0.000	0.000	0.000	0.000
22	A	253	ARG	1	0.888	0.934	7.982	-0.371	-0.371	0.000	0.000	0.000	0.000
23	A	254	ALA	0	0.050	0.024	7.956	0.019	0.019	0.000	0.000	0.000	0.000
24	A	255	LYS	1	0.822	0.896	9.781	-0.181	-0.181	0.000	0.000	0.000	0.000
25	A	256	LEU	0	-0.001	-0.017	13.549	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	257	GLU	-1	-0.868	-0.925	8.961	0.367	0.367	0.000	0.000	0.000	0.000
27	A	258	ALA	0	-0.020	0.003	12.280	-0.046	-0.046	0.000	0.000	0.000	0.000
28	A	259	GLU	-1	-0.801	-0.869	13.615	0.102	0.102	0.000	0.000	0.000	0.000
29	A	260	GLY	0	0.002	0.020	16.315	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	261	LYS	1	0.958	0.965	17.852	-0.109	-0.109	0.000	0.000	0.000	0.000
31	A	262	ILE	0	0.000	0.008	12.326	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	263	PRO	0	-0.074	-0.048	15.214	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	264	LYS	1	0.859	0.910	10.211	-0.270	-0.270	0.000	0.000	0.000	0.000
34	A	265	GLU	-1	-0.832	-0.890	13.118	0.033	0.033	0.000	0.000	0.000	0.000
35	A	266	ARG	1	0.936	0.965	15.893	-0.075	-0.075	0.000	0.000	0.000	0.000
36	A	267	ARG	1	0.857	0.916	18.977	-0.062	-0.062	0.000	0.000	0.000	0.000
37	A	268	LYS	1	0.980	0.996	22.481	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	269	TYR	0	-0.009	-0.031	25.314	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	270	LEU	0	0.008	0.007	24.773	0.002	0.002	0.000	0.000	0.000	0.000
40	A	271	HIS	0	0.050	0.021	27.504	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	272	GLU	-1	-0.717	-0.821	31.090	0.028	0.028	0.000	0.000	0.000	0.000
42	A	273	SER	0	0.009	0.002	33.141	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	274	ARG	1	0.940	0.951	33.113	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	275	HIS	0	-0.029	-0.017	32.287	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	276	ARG	1	0.967	0.969	34.134	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	277	HIS	0	0.029	0.020	37.718	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	278	ALA	0	-0.021	-0.017	35.411	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	279	MET	0	-0.031	-0.004	34.195	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	280	ALA	0	0.028	0.024	38.823	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	281	ARG	1	0.864	0.945	40.130	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	282	LYS	1	0.974	0.988	43.017	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	283	ARG	1	0.874	0.925	37.265	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	284	GLY	0	-0.003	-0.008	44.532	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	285	GLU	-1	-0.843	-0.921	44.942	0.013	0.013	0.000	0.000	0.000	0.000
55	A	286	GLY	0	-0.005	-0.001	43.257	0.000	0.000	0.000	0.000	0.000	0.000
56	A	287	GLY	0	-0.009	0.005	40.560	0.001	0.001	0.000	0.000	0.000	0.000
57	A	288	ARG	1	0.948	0.977	40.346	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	289	PHE	0	0.000	-0.002	37.670	0.000	0.000	0.000	0.000	0.000	0.000
59	A	290	PHE	0	0.049	0.003	43.083	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	291	SER	0	0.003	-0.001	46.469	0.000	0.000	0.000	0.000	0.000	0.000
61	A	292	PRO	0	0.023	0.014	49.307	0.000	0.000	0.000	0.000	0.000	0.000
62	A	293	LYS	1	0.954	1.002	52.292	-0.011	-0.011	0.000	0.000	0.000	0.000

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