FMO DATABASE

FMODB ID: 762LK

Calculation Name: 3I3U-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I3U

Chain ID: C

ChEMBL ID:

UniProt ID: F9UPN6

Base Structure: X-ray

Registration Date: 2023-09-21

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	95
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-639999.445539
FMO2-HF: Nuclear repulsion	603834.561447
FMO2-HF: Total energy	-36164.884092
FMO2-MP2: Total energy	-36271.535379

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(C:2:ASN)

Summations of interaction energy for fragment #1(C:2:ASN)

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.
-44.317	-42.039	9.766	-5.522	-6.522	0.067

Interaction energy analysis for fragmet #1(C:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.012

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	C	4	LYS	1	0.974	0.977	3.819	-4.964	-3.716	-0.002	-0.458	-0.788	0.000
4	C	5	LYS	1	0.893	0.953	1.825	-39.120	-38.759	9.722	-4.893	-5.189	0.068
5	C	6	ILE	0	0.051	0.025	3.187	-0.227	0.442	0.046	-0.171	-0.545	-0.001
6	C	7	GLU	-1	-0.878	-0.913	5.567	-0.151	-0.151	0.000	0.000	0.000	0.000
7	C	8	LEU	0	-0.034	-0.017	7.777	0.281	0.281	0.000	0.000	0.000	0.000
8	C	9	LEU	0	-0.021	-0.028	6.492	0.037	0.037	0.000	0.000	0.000	0.000
9	C	10	THR	0	0.002	-0.003	8.992	-0.044	-0.044	0.000	0.000	0.000	0.000
10	C	11	THR	0	0.016	0.002	11.207	0.047	0.047	0.000	0.000	0.000	0.000
11	C	12	TYR	0	-0.054	-0.012	12.825	0.069	0.069	0.000	0.000	0.000	0.000
12	C	13	LEU	0	0.009	-0.021	11.895	0.006	0.006	0.000	0.000	0.000	0.000
13	C	14	SER	0	-0.083	-0.022	15.181	-0.019	-0.019	0.000	0.000	0.000	0.000
14	C	15	LEU	0	0.017	0.014	17.256	0.012	0.012	0.000	0.000	0.000	0.000
15	C	16	TYR	0	-0.047	-0.010	17.427	0.034	0.034	0.000	0.000	0.000	0.000
16	C	17	ILE	0	-0.005	0.008	20.883	-0.053	-0.053	0.000	0.000	0.000	0.000
17	C	18	ASP	-1	-0.754	-0.874	23.396	-0.082	-0.082	0.000	0.000	0.000	0.000
18	C	19	HIS	0	-0.052	-0.029	24.309	0.023	0.023	0.000	0.000	0.000	0.000
19	C	20	HIS	0	-0.031	-0.020	26.727	0.020	0.020	0.000	0.000	0.000	0.000
20	C	21	THR	0	0.005	-0.033	26.631	-0.007	-0.007	0.000	0.000	0.000	0.000
21	C	22	VAL	0	0.004	0.021	28.151	0.002	0.002	0.000	0.000	0.000	0.000
22	C	23	LEU	0	0.012	-0.013	30.606	0.002	0.002	0.000	0.000	0.000	0.000
23	C	24	ALA	0	-0.014	0.018	31.364	-0.001	-0.001	0.000	0.000	0.000	0.000
24	C	25	ASP	-1	-0.838	-0.916	32.457	-0.082	-0.082	0.000	0.000	0.000	0.000
25	C	26	MET	0	-0.060	-0.021	34.270	0.004	0.004	0.000	0.000	0.000	0.000
26	C	27	GLN	0	-0.095	-0.045	36.009	0.006	0.006	0.000	0.000	0.000	0.000
27	C	28	ASN	0	-0.076	-0.047	35.077	-0.011	-0.011	0.000	0.000	0.000	0.000
28	C	29	ALA	0	0.007	0.001	38.359	0.003	0.003	0.000	0.000	0.000	0.000
29	C	30	THR	0	-0.038	-0.019	39.044	0.009	0.009	0.000	0.000	0.000	0.000
30	C	31	GLY	0	0.065	0.057	36.351	-0.006	-0.006	0.000	0.000	0.000	0.000
31	C	32	LYS	1	0.815	0.899	29.380	0.129	0.129	0.000	0.000	0.000	0.000
32	C	33	TYR	0	0.013	-0.010	27.281	-0.005	-0.005	0.000	0.000	0.000	0.000
33	C	34	VAL	0	-0.015	-0.003	33.179	0.005	0.005	0.000	0.000	0.000	0.000
34	C	35	VAL	0	-0.002	-0.010	31.960	0.009	0.009	0.000	0.000	0.000	0.000
35	C	36	LEU	0	0.016	0.005	32.558	0.001	0.001	0.000	0.000	0.000	0.000
36	C	37	ASP	-1	-0.821	-0.887	32.732	0.122	0.122	0.000	0.000	0.000	0.000
37	C	38	VAL	0	0.046	0.020	30.403	0.000	0.000	0.000	0.000	0.000	0.000
38	C	39	ARG	1	0.836	0.899	33.091	-0.119	-0.119	0.000	0.000	0.000	0.000
39	C	40	ASN	0	0.000	-0.005	34.461	-0.020	-0.020	0.000	0.000	0.000	0.000
40	C	49	GLN	0	-0.012	-0.009	36.642	-0.002	-0.002	0.000	0.000	0.000	0.000
41	C	50	ILE	0	0.009	0.003	32.243	-0.004	-0.004	0.000	0.000	0.000	0.000
42	C	51	LYS	1	0.954	0.964	36.852	-0.032	-0.032	0.000	0.000	0.000	0.000
43	C	52	GLY	0	0.046	0.023	38.298	-0.005	-0.005	0.000	0.000	0.000	0.000
44	C	53	ALA	0	-0.025	0.003	36.018	-0.003	-0.003	0.000	0.000	0.000	0.000
45	C	54	ILE	0	-0.002	0.002	37.455	0.004	0.004	0.000	0.000	0.000	0.000
46	C	55	ALA	0	-0.015	0.000	37.773	0.007	0.007	0.000	0.000	0.000	0.000
47	C	56	MET	0	0.002	-0.020	36.686	-0.006	-0.006	0.000	0.000	0.000	0.000
48	C	57	PRO	0	0.022	0.030	36.139	0.007	0.007	0.000	0.000	0.000	0.000
49	C	58	ALA	0	0.085	0.038	32.396	-0.005	-0.005	0.000	0.000	0.000	0.000
50	C	59	LYS	1	0.817	0.919	34.358	-0.134	-0.134	0.000	0.000	0.000	0.000
51	C	60	ASP	-1	-0.862	-0.951	36.767	0.109	0.109	0.000	0.000	0.000	0.000
52	C	61	LEU	0	-0.006	0.018	31.927	-0.008	-0.008	0.000	0.000	0.000	0.000
53	C	62	ALA	0	0.000	-0.009	34.717	-0.009	-0.009	0.000	0.000	0.000	0.000
54	C	63	THR	0	-0.054	-0.030	36.296	-0.003	-0.003	0.000	0.000	0.000	0.000
55	C	64	ARG	1	0.756	0.857	39.240	-0.070	-0.070	0.000	0.000	0.000	0.000
56	C	65	ILE	0	0.009	0.009	33.791	-0.006	-0.006	0.000	0.000	0.000	0.000
57	C	66	GLY	0	-0.001	-0.004	37.807	-0.008	-0.008	0.000	0.000	0.000	0.000
58	C	67	GLU	-1	-0.854	-0.895	40.662	0.043	0.043	0.000	0.000	0.000	0.000
59	C	68	LEU	0	-0.057	-0.018	34.585	-0.005	-0.005	0.000	0.000	0.000	0.000
60	C	69	ASP	-1	-0.774	-0.900	37.975	-0.037	-0.037	0.000	0.000	0.000	0.000
61	C	70	PRO	0	-0.033	-0.027	35.241	-0.005	-0.005	0.000	0.000	0.000	0.000
62	C	71	ALA	0	-0.041	-0.006	34.661	-0.011	-0.011	0.000	0.000	0.000	0.000
63	C	72	LYS	1	0.810	0.913	34.830	0.042	0.042	0.000	0.000	0.000	0.000
64	C	73	THR	0	-0.014	-0.013	28.395	0.001	0.001	0.000	0.000	0.000	0.000
65	C	74	TYR	0	0.018	0.016	30.373	0.006	0.006	0.000	0.000	0.000	0.000
66	C	75	VAL	0	0.008	0.003	27.761	-0.002	-0.002	0.000	0.000	0.000	0.000
67	C	76	VAL	0	0.009	0.014	26.849	0.006	0.006	0.000	0.000	0.000	0.000
68	C	77	TYR	0	-0.011	-0.019	27.898	0.003	0.003	0.000	0.000	0.000	0.000
69	C	78	ASP	-1	-0.785	-0.917	27.476	0.218	0.218	0.000	0.000	0.000	0.000
70	C	79	TRP	0	0.008	0.033	18.971	0.051	0.051	0.000	0.000	0.000	0.000
71	C	80	THR	0	-0.077	-0.042	24.636	0.023	0.023	0.000	0.000	0.000	0.000
72	C	81	GLY	0	-0.003	-0.005	26.917	-0.016	-0.016	0.000	0.000	0.000	0.000
73	C	82	GLY	0	0.007	0.016	27.435	0.036	0.036	0.000	0.000	0.000	0.000
74	C	83	THR	0	-0.007	-0.007	22.944	-0.001	-0.001	0.000	0.000	0.000	0.000
75	C	84	THR	0	0.015	-0.002	24.332	-0.002	-0.002	0.000	0.000	0.000	0.000
76	C	85	LEU	0	-0.011	0.019	25.803	-0.015	-0.015	0.000	0.000	0.000	0.000
77	C	86	GLY	0	0.052	0.006	26.943	-0.020	-0.020	0.000	0.000	0.000	0.000
78	C	87	LYS	1	0.810	0.887	19.983	-0.358	-0.358	0.000	0.000	0.000	0.000
79	C	88	THR	0	-0.036	-0.022	25.032	-0.014	-0.014	0.000	0.000	0.000	0.000
80	C	89	ALA	0	0.008	-0.005	27.541	-0.019	-0.019	0.000	0.000	0.000	0.000
81	C	90	LEU	0	0.027	0.022	22.509	-0.017	-0.017	0.000	0.000	0.000	0.000
82	C	91	LEU	0	0.002	0.000	23.746	-0.019	-0.019	0.000	0.000	0.000	0.000
83	C	92	VAL	0	-0.018	0.005	26.246	-0.016	-0.016	0.000	0.000	0.000	0.000
84	C	93	LEU	0	0.003	-0.004	28.740	-0.015	-0.015	0.000	0.000	0.000	0.000
85	C	94	LEU	0	0.004	-0.003	23.142	-0.014	-0.014	0.000	0.000	0.000	0.000
86	C	95	SER	0	-0.072	-0.042	27.300	-0.010	-0.010	0.000	0.000	0.000	0.000
87	C	96	ALA	0	-0.079	-0.033	28.558	-0.008	-0.008	0.000	0.000	0.000	0.000
88	C	97	GLY	0	-0.009	0.000	29.944	-0.010	-0.010	0.000	0.000	0.000	0.000
89	C	98	PHE	0	-0.023	-0.007	30.366	-0.018	-0.018	0.000	0.000	0.000	0.000
90	C	99	GLU	-1	-0.768	-0.843	26.528	-0.122	-0.122	0.000	0.000	0.000	0.000
91	C	100	ALA	0	-0.034	-0.040	26.531	0.004	0.004	0.000	0.000	0.000	0.000
92	C	101	TYR	0	-0.027	-0.036	22.077	-0.013	-0.013	0.000	0.000	0.000	0.000
93	C	102	GLU	-1	-0.802	-0.889	22.722	0.268	0.268	0.000	0.000	0.000	0.000
94	C	103	LEU	0	-0.034	-0.026	23.784	-0.022	-0.022	0.000	0.000	0.000	0.000
95	C	104	ALA	0	-0.019	-0.010	21.591	0.029	0.029	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(C:2:ASN)