FMO DATABASE

FMODB ID: Q1JYY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-313343.443196
FMO2-HF: Nuclear repulsion	290223.102813
FMO2-HF: Total energy	-23120.340383
FMO2-MP2: Total energy	-23189.700024

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.
-46.576	-37.198	6.065	-6.284	-9.158	0.065

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 : -0.931 / q_NPA : -0.991

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	302	ASP	-1	-0.889	-0.935	2.239	30.132	34.419	2.164	-2.793	-3.657	0.025
4	A	303	LYS	1	0.916	0.981	2.516	-80.504	-75.525	3.903	-3.441	-5.441	0.040
5	A	304	LEU	0	0.007	0.017	4.483	-4.385	-4.419	-0.001	-0.031	0.066	0.000
6	A	305	LYS	1	0.729	0.834	3.960	-39.304	-39.158	-0.001	-0.019	-0.126	0.000
7	A	306	LYS	1	0.934	0.956	7.860	-21.438	-21.438	0.000	0.000	0.000	0.000
8	A	307	ALA	0	0.034	0.039	11.210	0.965	0.965	0.000	0.000	0.000	0.000
9	A	308	ILE	0	-0.037	-0.013	13.385	-1.252	-1.252	0.000	0.000	0.000	0.000
10	A	309	VAL	0	0.020	0.010	16.838	0.553	0.553	0.000	0.000	0.000	0.000
11	A	310	GLN	0	-0.039	-0.039	19.083	-0.127	-0.127	0.000	0.000	0.000	0.000
12	A	311	VAL	0	-0.008	-0.026	21.756	0.248	0.248	0.000	0.000	0.000	0.000
13	A	312	GLU	-1	-0.838	-0.897	25.118	10.437	10.437	0.000	0.000	0.000	0.000
14	A	313	HIS	0	0.017	0.013	28.798	0.220	0.220	0.000	0.000	0.000	0.000
15	A	314	ASP	-1	-0.878	-0.935	31.690	8.771	8.771	0.000	0.000	0.000	0.000
16	A	315	GLU	-1	-0.901	-0.936	33.520	9.361	9.361	0.000	0.000	0.000	0.000
17	A	316	ARG	1	0.808	0.885	32.251	-9.301	-9.301	0.000	0.000	0.000	0.000
18	A	317	PRO	0	-0.005	0.010	27.161	0.227	0.227	0.000	0.000	0.000	0.000
19	A	318	ALA	0	0.041	-0.001	26.737	-0.239	-0.239	0.000	0.000	0.000	0.000
20	A	319	ARG	1	0.812	0.892	20.147	-13.564	-13.564	0.000	0.000	0.000	0.000
21	A	320	LEU	0	0.016	0.008	21.301	-0.478	-0.478	0.000	0.000	0.000	0.000
22	A	321	ILE	0	-0.050	-0.021	22.001	0.513	0.513	0.000	0.000	0.000	0.000
23	A	322	LEU	0	-0.001	-0.013	17.014	-0.219	-0.219	0.000	0.000	0.000	0.000
24	A	323	ASN	0	-0.046	-0.021	20.182	0.176	0.176	0.000	0.000	0.000	0.000
25	A	324	ARG	1	0.856	0.947	21.762	-11.035	-11.035	0.000	0.000	0.000	0.000
26	A	325	ARG	1	0.940	0.975	25.462	-11.040	-11.040	0.000	0.000	0.000	0.000
27	A	326	PRO	0	0.036	0.016	26.055	-0.312	-0.312	0.000	0.000	0.000	0.000
28	A	327	PRO	0	-0.027	0.012	29.147	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	328	ALA	0	-0.005	-0.018	32.052	-0.250	-0.250	0.000	0.000	0.000	0.000
30	A	329	GLU	-1	-0.924	-0.966	29.807	10.670	10.670	0.000	0.000	0.000	0.000
31	A	330	GLY	0	0.020	0.019	29.703	-0.308	-0.308	0.000	0.000	0.000	0.000
32	A	331	TYR	0	-0.025	0.000	30.542	-0.145	-0.145	0.000	0.000	0.000	0.000
33	A	332	ALA	0	-0.025	-0.024	26.120	0.439	0.439	0.000	0.000	0.000	0.000
34	A	333	TRP	0	0.020	0.013	27.134	-0.370	-0.370	0.000	0.000	0.000	0.000
35	A	334	LEU	0	0.013	0.012	26.153	0.654	0.654	0.000	0.000	0.000	0.000
36	A	335	LYS	1	0.787	0.879	25.669	-11.352	-11.352	0.000	0.000	0.000	0.000
37	A	336	TYR	0	0.005	0.002	27.080	0.391	0.391	0.000	0.000	0.000	0.000
38	A	337	GLU	-1	-0.842	-0.901	23.262	13.529	13.529	0.000	0.000	0.000	0.000
39	A	338	ASP	-1	-0.826	-0.867	27.702	9.692	9.692	0.000	0.000	0.000	0.000
40	A	339	ASP	-1	-0.828	-0.924	31.101	9.240	9.240	0.000	0.000	0.000	0.000
41	A	340	GLY	0	-0.023	-0.004	29.140	-0.122	-0.122	0.000	0.000	0.000	0.000
42	A	341	GLN	0	0.011	0.002	30.181	0.041	0.041	0.000	0.000	0.000	0.000
43	A	342	GLU	-1	-0.875	-0.937	28.500	11.164	11.164	0.000	0.000	0.000	0.000
44	A	343	PHE	0	-0.040	-0.029	30.490	-0.379	-0.379	0.000	0.000	0.000	0.000
45	A	344	GLU	-1	-0.869	-0.945	30.903	9.699	9.699	0.000	0.000	0.000	0.000
46	A	345	ALA	0	0.032	0.011	30.794	-0.264	-0.264	0.000	0.000	0.000	0.000
47	A	346	ASN	0	0.006	0.000	31.444	0.466	0.466	0.000	0.000	0.000	0.000
48	A	347	LEU	0	0.012	-0.014	26.417	0.089	0.089	0.000	0.000	0.000	0.000
49	A	348	ALA	0	-0.051	-0.013	29.938	0.192	0.192	0.000	0.000	0.000	0.000
50	A	349	ASP	-1	-0.931	-0.965	32.516	8.943	8.943	0.000	0.000	0.000	0.000
51	A	350	VAL	0	-0.074	-0.041	27.014	0.060	0.060	0.000	0.000	0.000	0.000
52	A	351	LYS	1	0.769	0.875	27.925	-10.084	-10.084	0.000	0.000	0.000	0.000
53	A	352	LEU	0	0.000	-0.011	20.671	0.229	0.229	0.000	0.000	0.000	0.000
54	A	353	VAL	0	-0.023	-0.005	23.116	-0.169	-0.169	0.000	0.000	0.000	0.000
55	A	354	ALA	0	0.003	-0.002	18.834	0.368	0.368	0.000	0.000	0.000	0.000
56	A	355	LEU	0	-0.017	0.005	13.334	-0.276	-0.276	0.000	0.000	0.000	0.000
57	A	356	ILE	0	0.011	0.004	14.343	0.891	0.891	0.000	0.000	0.000	0.000
58	A	357	GLU	-1	-0.765	-0.879	8.045	33.024	33.024	0.000	0.000	0.000	0.000
59	A	358	GLY	0	-0.036	-0.032	11.745	-1.012	-1.012	0.000	0.000	0.000	0.000

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