FMO DATABASE

FMODB ID: K3M93

Calculation Name: 1IGU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IGU

Chain ID: A

ChEMBL ID:

UniProt ID: P07674

Base Structure: X-ray

Registration Date: 2023-06-19

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	59
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-313229.78686
FMO2-HF: Nuclear repulsion	290109.246486
FMO2-HF: Total energy	-23120.540374
FMO2-MP2: Total energy	-23189.910364

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:300:ASP)

Summations of interaction energy for fragment #1(A:300:ASP)

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.
-62.224	-57.809	16.676	-9.387	-11.703	0.109

Interaction energy analysis for fragmet #1(A:300:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.894 / q_NPA : -0.967

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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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	302	ASP	-1	-0.920	-0.942	1.994	31.548	33.183	5.641	-3.474	-3.801	0.031
4	A	303	LYS	1	0.917	0.965	1.934	-95.463	-93.249	11.027	-5.673	-7.568	0.076
5	A	304	LEU	0	0.022	0.024	3.894	-4.056	-3.788	0.007	-0.176	-0.099	0.002
6	A	305	LYS	1	0.762	0.857	3.598	-43.979	-43.681	0.001	-0.064	-0.235	0.000
7	A	306	LYS	1	0.873	0.931	6.938	-22.844	-22.844	0.000	0.000	0.000	0.000
8	A	307	ALA	0	0.033	0.024	10.393	1.324	1.324	0.000	0.000	0.000	0.000
9	A	308	ILE	0	-0.041	-0.019	12.718	-1.372	-1.372	0.000	0.000	0.000	0.000
10	A	309	VAL	0	0.033	0.015	16.359	0.578	0.578	0.000	0.000	0.000	0.000
11	A	310	GLN	0	-0.040	-0.038	18.680	-0.063	-0.063	0.000	0.000	0.000	0.000
12	A	311	VAL	0	-0.013	-0.022	21.241	0.275	0.275	0.000	0.000	0.000	0.000
13	A	312	GLU	-1	-0.854	-0.907	24.498	10.564	10.564	0.000	0.000	0.000	0.000
14	A	313	HIS	0	-0.004	0.006	28.181	0.228	0.228	0.000	0.000	0.000	0.000
15	A	314	ASP	-1	-0.884	-0.944	31.402	8.869	8.869	0.000	0.000	0.000	0.000
16	A	315	GLU	-1	-0.892	-0.929	32.722	9.509	9.509	0.000	0.000	0.000	0.000
17	A	316	ARG	1	0.800	0.884	31.933	-9.481	-9.481	0.000	0.000	0.000	0.000
18	A	317	PRO	0	0.012	0.012	26.886	0.270	0.270	0.000	0.000	0.000	0.000
19	A	318	ALA	0	0.046	0.004	26.284	-0.264	-0.264	0.000	0.000	0.000	0.000
20	A	319	ARG	1	0.823	0.896	19.954	-13.834	-13.834	0.000	0.000	0.000	0.000
21	A	320	LEU	0	0.030	0.020	21.114	-0.528	-0.528	0.000	0.000	0.000	0.000
22	A	321	ILE	0	-0.054	-0.024	21.252	0.672	0.672	0.000	0.000	0.000	0.000
23	A	322	LEU	0	-0.008	-0.013	16.495	-0.216	-0.216	0.000	0.000	0.000	0.000
24	A	323	ASN	0	-0.047	-0.019	19.702	0.293	0.293	0.000	0.000	0.000	0.000
25	A	324	ARG	1	0.817	0.919	21.276	-11.215	-11.215	0.000	0.000	0.000	0.000
26	A	325	ARG	1	0.949	0.973	25.042	-11.167	-11.167	0.000	0.000	0.000	0.000
27	A	326	PRO	0	0.034	0.018	25.653	-0.294	-0.294	0.000	0.000	0.000	0.000
28	A	327	PRO	0	-0.014	0.021	28.789	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	328	ALA	0	-0.015	-0.018	31.755	-0.284	-0.284	0.000	0.000	0.000	0.000
30	A	329	GLU	-1	-0.933	-0.972	29.742	10.877	10.877	0.000	0.000	0.000	0.000
31	A	330	GLY	0	0.015	0.009	29.595	-0.309	-0.309	0.000	0.000	0.000	0.000
32	A	331	TYR	0	-0.026	0.000	30.083	-0.195	-0.195	0.000	0.000	0.000	0.000
33	A	332	ALA	0	-0.019	-0.015	25.641	0.448	0.448	0.000	0.000	0.000	0.000
34	A	333	TRP	0	0.019	0.007	26.672	-0.397	-0.397	0.000	0.000	0.000	0.000
35	A	334	LEU	0	0.007	0.004	25.695	0.682	0.682	0.000	0.000	0.000	0.000
36	A	335	LYS	1	0.778	0.872	25.098	-11.537	-11.537	0.000	0.000	0.000	0.000
37	A	336	TYR	0	0.014	0.009	26.375	0.424	0.424	0.000	0.000	0.000	0.000
38	A	337	GLU	-1	-0.842	-0.903	22.737	13.866	13.866	0.000	0.000	0.000	0.000
39	A	338	ASP	-1	-0.825	-0.874	27.372	9.893	9.893	0.000	0.000	0.000	0.000
40	A	339	ASP	-1	-0.818	-0.908	30.912	9.331	9.331	0.000	0.000	0.000	0.000
41	A	340	GLY	0	-0.014	0.005	28.654	-0.065	-0.065	0.000	0.000	0.000	0.000
42	A	341	GLN	0	-0.007	0.000	29.688	0.078	0.078	0.000	0.000	0.000	0.000
43	A	342	GLU	-1	-0.865	-0.931	28.090	11.358	11.358	0.000	0.000	0.000	0.000
44	A	343	PHE	0	-0.037	-0.025	29.792	-0.397	-0.397	0.000	0.000	0.000	0.000
45	A	344	GLU	-1	-0.861	-0.933	30.285	9.905	9.905	0.000	0.000	0.000	0.000
46	A	345	ALA	0	0.041	0.018	30.537	-0.291	-0.291	0.000	0.000	0.000	0.000
47	A	346	ASN	0	0.008	-0.002	30.970	0.482	0.482	0.000	0.000	0.000	0.000
48	A	347	LEU	0	0.007	-0.021	26.084	0.102	0.102	0.000	0.000	0.000	0.000
49	A	348	ALA	0	-0.038	-0.010	29.324	0.207	0.207	0.000	0.000	0.000	0.000
50	A	349	ASP	-1	-0.915	-0.950	31.933	9.085	9.085	0.000	0.000	0.000	0.000
51	A	350	VAL	0	-0.074	-0.042	26.293	0.059	0.059	0.000	0.000	0.000	0.000
52	A	351	LYS	1	0.786	0.876	27.549	-9.986	-9.986	0.000	0.000	0.000	0.000
53	A	352	LEU	0	-0.003	-0.014	20.051	0.259	0.259	0.000	0.000	0.000	0.000
54	A	353	VAL	0	-0.031	-0.003	22.534	-0.217	-0.217	0.000	0.000	0.000	0.000
55	A	354	ALA	0	-0.016	-0.018	18.425	0.329	0.329	0.000	0.000	0.000	0.000
56	A	355	LEU	0	-0.023	-0.008	12.847	-0.153	-0.153	0.000	0.000	0.000	0.000
57	A	356	ILE	0	0.008	0.017	13.293	0.891	0.891	0.000	0.000	0.000	0.000
58	A	357	GLU	-1	-0.746	-0.875	7.889	35.603	35.603	0.000	0.000	0.000	0.000
59	A	358	GLY	0	-0.028	-0.012	11.400	-1.594	-1.594	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:300:ASP)