FMO DATABASE

FMODB ID: MN44Z

Calculation Name: 1I1J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I1J

Chain ID: A

ChEMBL ID:

UniProt ID: Q16674

Base Structure: X-ray

Registration Date: 2023-09-23

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	104
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-821849.486573
FMO2-HF: Nuclear repulsion	778957.305338
FMO2-HF: Total energy	-42892.181235
FMO2-MP2: Total energy	-43013.995773

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:1:GLY)

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

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.
0.016000000000001	1.689	-0.002	-1.051	-0.62	0.005

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.023

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	A	3	MET	0	0.003	0.013	3.617	-2.272	-0.710	-0.001	-1.041	-0.520	0.005
4	A	4	PRO	0	-0.004	0.002	4.708	0.721	0.832	-0.001	-0.010	-0.100	0.000
5	A	5	LYS	1	0.824	0.911	6.869	0.850	0.850	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.003	0.015	10.522	0.045	0.045	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.008	-0.008	13.163	0.101	0.101	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.828	-0.886	13.222	-0.533	-0.533	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.802	0.887	15.495	0.223	0.223	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.850	0.919	19.197	0.319	0.319	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.025	-0.006	21.695	0.022	0.022	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.127	-0.066	25.092	-0.042	-0.042	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.059	0.041	27.534	0.015	0.015	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.774	-0.891	29.798	-0.158	-0.158	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.002	-0.009	27.730	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.867	-0.930	26.624	-0.180	-0.180	0.000	0.000	0.000	0.000
17	A	18	SER	0	0.011	-0.013	27.543	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	19	HIS	0	-0.006	0.007	30.220	0.009	0.009	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.014	0.018	31.166	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.056	-0.033	27.940	0.012	0.012	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.040	-0.047	32.098	0.010	0.010	0.000	0.000	0.000	0.000
22	A	23	MET	0	0.000	0.034	33.037	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.024	0.002	31.864	0.007	0.007	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.040	0.021	34.026	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.021	-0.006	31.276	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.003	-0.009	32.105	0.012	0.012	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.067	-0.041	29.618	0.009	0.009	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.821	-0.903	29.575	-0.177	-0.177	0.000	0.000	0.000	0.000
29	A	30	TYR	0	-0.008	-0.016	19.572	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	31	MET	0	0.055	0.033	22.341	0.008	0.008	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.037	-0.017	20.231	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.006	0.007	16.349	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.732	-0.855	13.497	-1.035	-1.035	0.000	0.000	0.000	0.000
34	A	106	CYS	0	0.042	0.044	15.323	0.009	0.009	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.833	0.887	10.509	1.301	1.301	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.063	-0.025	14.554	0.062	0.062	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.005	0.020	19.490	0.011	0.011	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.033	-0.019	23.227	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.002	0.006	25.421	0.012	0.012	0.000	0.000	0.000	0.000
40	A	41	HIS	0	-0.005	0.006	28.420	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.849	0.894	31.515	0.147	0.147	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.035	0.029	34.074	0.004	0.004	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.033	0.012	31.464	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.027	0.030	34.016	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.025	-0.012	28.244	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	47	TYR	0	0.017	0.019	31.206	0.012	0.012	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.029	-0.016	27.269	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.039	0.002	26.757	0.016	0.016	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.027	-0.020	22.396	0.003	0.003	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.830	0.920	24.090	0.176	0.176	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.006	0.002	17.030	0.008	0.008	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.900	0.942	19.934	0.203	0.203	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.023	0.004	18.608	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.961	0.953	10.403	0.352	0.352	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.106	0.077	16.092	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.877	0.938	16.992	0.206	0.206	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.022	-0.008	18.961	0.023	0.023	0.000	0.000	0.000	0.000
58	A	59	PHE	0	-0.017	0.003	17.202	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	TRP	0	0.037	0.006	20.945	0.014	0.014	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.055	0.029	22.487	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.017	0.002	23.411	0.032	0.032	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.013	-0.003	25.818	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.006	-0.011	28.227	0.011	0.011	0.000	0.000	0.000	0.000
64	A	65	GLN	0	-0.035	-0.029	30.783	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.018	0.021	34.560	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.931	-0.967	36.247	-0.139	-0.139	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.115	-0.058	38.373	0.011	0.011	0.000	0.000	0.000	0.000
68	A	69	TYR	0	0.008	-0.021	40.773	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.006	-0.002	40.700	0.002	0.002	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.875	-0.906	36.630	-0.163	-0.163	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.006	-0.014	31.988	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.006	0.003	30.059	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.045	0.003	29.661	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.851	0.928	20.546	0.407	0.407	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.017	0.028	23.606	0.010	0.010	0.000	0.000	0.000	0.000
76	A	77	GLY	0	-0.019	-0.014	21.025	-0.038	-0.038	0.000	0.000	0.000	0.000
77	A	78	TYR	0	-0.026	-0.026	18.303	0.041	0.041	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.018	0.006	20.702	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.020	0.016	21.376	0.002	0.002	0.000	0.000	0.000	0.000
80	A	81	SER	0	0.014	0.001	23.018	0.025	0.025	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.005	-0.007	25.721	0.009	0.009	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.046	-0.010	25.635	0.013	0.013	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.010	0.011	28.593	0.007	0.007	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.845	0.893	30.927	0.125	0.125	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.808	-0.881	31.931	-0.166	-0.166	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.783	-0.855	34.555	-0.115	-0.115	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.020	-0.012	37.206	0.008	0.008	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.025	-0.012	35.597	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.029	-0.006	35.234	0.007	0.007	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.881	0.915	34.546	0.135	0.135	0.000	0.000	0.000	0.000
91	A	92	PRO	0	0.037	0.030	34.087	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.063	0.030	30.152	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.791	0.868	29.753	0.129	0.129	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.028	0.006	28.224	0.008	0.008	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.758	-0.845	24.007	-0.196	-0.196	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.018	0.008	22.731	0.012	0.012	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.891	0.932	18.753	0.252	0.252	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.012	-0.031	15.468	0.010	0.010	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.866	-0.932	16.806	-0.316	-0.316	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.956	0.951	14.081	0.327	0.327	0.000	0.000	0.000	0.000
101	A	102	TRP	0	0.023	-0.005	14.768	-0.087	-0.087	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.799	-0.851	16.499	-0.423	-0.423	0.000	0.000	0.000	0.000
103	A	104	PHE	0	-0.018	-0.037	12.830	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.023	-0.002	13.863	-0.132	-0.132	0.000	0.000	0.000	0.000

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