FMO DATABASE

FMODB ID: 98ZZ2

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	OptH
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	-821702.085221
FMO2-HF: Nuclear repulsion	778810.386582
FMO2-HF: Total energy	-42891.698639
FMO2-MP2: Total energy	-43013.532935

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.
0.074	1.26	0.009	-0.725	-0.47	0

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 : 0.017 / q_NPA : -0.011

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].
3	A	3	MET	0	0.005	0.012	3.369	-0.625	0.460	0.010	-0.717	-0.378
4	A	4	PRO	0	-0.010	0.002	4.751	0.022	0.123	-0.001	-0.008	-0.092
5	A	5	LYS	1	0.870	0.940	6.638	0.606	0.606	0.000	0.000	0.000
6	A	6	LEU	0	-0.011	0.007	10.320	0.080	0.080	0.000	0.000	0.000
7	A	7	ALA	0	-0.017	-0.012	12.906	0.067	0.067	0.000	0.000	0.000
8	A	8	ASP	-1	-0.867	-0.904	13.090	-0.315	-0.315	0.000	0.000	0.000
9	A	9	ARG	1	0.788	0.874	15.374	0.124	0.124	0.000	0.000	0.000
10	A	10	LYS	1	0.865	0.938	19.064	0.195	0.195	0.000	0.000	0.000
11	A	11	LEU	0	-0.025	-0.005	21.523	0.004	0.004	0.000	0.000	0.000
12	A	12	CYS	0	-0.130	-0.062	24.954	-0.017	-0.017	0.000	0.000	0.000
13	A	13	ALA	0	0.043	0.029	27.357	0.008	0.008	0.000	0.000	0.000
14	A	14	ASP	-1	-0.803	-0.940	29.643	-0.089	-0.089	0.000	0.000	0.000
15	A	15	GLN	0	0.013	-0.001	27.577	-0.012	-0.012	0.000	0.000	0.000
16	A	16	GLU	-1	-0.872	-0.931	26.519	-0.124	-0.124	0.000	0.000	0.000
17	A	18	SER	0	0.019	0.009	27.382	-0.001	-0.001	0.000	0.000	0.000
18	A	19	HIS	0	-0.027	-0.014	30.055	0.007	0.007	0.000	0.000	0.000
19	A	20	PRO	0	0.005	0.016	30.952	-0.003	-0.003	0.000	0.000	0.000
20	A	21	ILE	0	-0.041	-0.032	27.855	0.005	0.005	0.000	0.000	0.000
21	A	22	SER	0	-0.038	-0.029	31.815	0.005	0.005	0.000	0.000	0.000
22	A	23	MET	0	0.012	0.038	32.779	-0.005	-0.005	0.000	0.000	0.000
23	A	24	ALA	0	0.022	0.000	31.812	0.004	0.004	0.000	0.000	0.000
24	A	25	VAL	0	0.025	0.012	33.958	-0.002	-0.002	0.000	0.000	0.000
25	A	26	ALA	0	-0.016	-0.004	31.503	0.002	0.002	0.000	0.000	0.000
26	A	27	LEU	0	-0.008	-0.009	32.368	0.003	0.003	0.000	0.000	0.000
27	A	28	GLN	0	-0.079	-0.047	29.993	0.008	0.008	0.000	0.000	0.000
28	A	29	ASP	-1	-0.847	-0.927	30.006	-0.027	-0.027	0.000	0.000	0.000
29	A	30	TYR	0	-0.023	-0.029	19.790	0.011	0.011	0.000	0.000	0.000
30	A	31	MET	0	0.053	0.033	22.640	-0.007	-0.007	0.000	0.000	0.000
31	A	32	ALA	0	-0.039	-0.017	20.464	0.004	0.004	0.000	0.000	0.000
32	A	33	PRO	0	-0.001	-0.001	16.993	-0.004	-0.004	0.000	0.000	0.000
33	A	34	ASP	-1	-0.725	-0.862	13.743	-0.297	-0.297	0.000	0.000	0.000
34	A	106	CYS	0	0.045	0.046	15.170	-0.002	-0.002	0.000	0.000	0.000
35	A	36	ARG	1	0.837	0.901	10.966	0.371	0.371	0.000	0.000	0.000
36	A	37	PHE	0	-0.066	-0.029	14.893	0.020	0.020	0.000	0.000	0.000
37	A	38	LEU	0	-0.001	0.017	19.591	-0.004	-0.004	0.000	0.000	0.000
38	A	39	THR	0	-0.035	-0.025	23.326	0.006	0.006	0.000	0.000	0.000
39	A	40	ILE	0	-0.001	0.006	25.693	-0.002	-0.002	0.000	0.000	0.000
40	A	41	HIS	0	0.015	0.019	28.686	0.002	0.002	0.000	0.000	0.000
41	A	42	ARG	1	0.911	0.931	31.877	0.008	0.008	0.000	0.000	0.000
42	A	43	GLY	0	0.020	0.026	34.436	0.000	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.035	0.016	31.823	-0.002	-0.002	0.000	0.000	0.000
44	A	45	VAL	0	0.024	0.027	34.126	0.001	0.001	0.000	0.000	0.000
45	A	46	VAL	0	-0.019	-0.006	28.219	-0.005	-0.005	0.000	0.000	0.000
46	A	47	TYR	0	0.027	0.024	31.001	0.005	0.005	0.000	0.000	0.000
47	A	48	VAL	0	-0.035	-0.021	27.025	-0.009	-0.009	0.000	0.000	0.000
48	A	49	PHE	0	0.034	0.001	26.505	0.005	0.005	0.000	0.000	0.000
49	A	50	SER	0	-0.035	-0.022	22.325	-0.001	-0.001	0.000	0.000	0.000
50	A	51	LYS	1	0.856	0.927	23.842	0.061	0.061	0.000	0.000	0.000
51	A	52	LEU	0	-0.001	0.004	16.882	-0.006	-0.006	0.000	0.000	0.000
52	A	53	LYS	1	0.900	0.939	19.725	0.097	0.097	0.000	0.000	0.000
53	A	54	GLY	0	0.022	0.003	18.404	-0.009	-0.009	0.000	0.000	0.000
54	A	55	ARG	1	0.967	0.955	10.861	-0.090	-0.090	0.000	0.000	0.000
55	A	56	GLY	0	0.104	0.075	16.049	0.015	0.015	0.000	0.000	0.000
56	A	57	ARG	1	0.885	0.947	16.816	-0.005	-0.005	0.000	0.000	0.000
57	A	58	LEU	0	-0.022	-0.010	19.421	0.002	0.002	0.000	0.000	0.000
58	A	59	PHE	0	-0.025	0.008	17.905	0.000	0.000	0.000	0.000	0.000
59	A	60	TRP	0	0.033	0.002	20.903	-0.004	-0.004	0.000	0.000	0.000
60	A	61	GLY	0	0.038	0.015	22.337	-0.008	-0.008	0.000	0.000	0.000
61	A	62	GLY	0	0.018	0.005	23.152	0.011	0.011	0.000	0.000	0.000
62	A	63	SER	0	0.016	0.006	25.584	-0.012	-0.012	0.000	0.000	0.000
63	A	64	VAL	0	-0.003	-0.006	28.238	0.007	0.007	0.000	0.000	0.000
64	A	65	GLN	0	-0.052	-0.038	30.710	-0.004	-0.004	0.000	0.000	0.000
65	A	66	GLY	0	0.000	0.011	34.462	0.001	0.001	0.000	0.000	0.000
66	A	67	ASP	-1	-0.901	-0.951	36.199	-0.045	-0.045	0.000	0.000	0.000
67	A	68	TYR	0	-0.085	-0.035	38.746	0.004	0.004	0.000	0.000	0.000
68	A	69	TYR	0	0.017	-0.018	40.629	-0.003	-0.003	0.000	0.000	0.000
69	A	70	GLY	0	-0.006	-0.003	40.452	0.000	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.902	-0.935	36.597	-0.070	-0.070	0.000	0.000	0.000
71	A	72	LEU	0	-0.016	-0.010	31.652	0.002	0.002	0.000	0.000	0.000
72	A	73	ALA	0	-0.012	-0.001	29.926	-0.004	-0.004	0.000	0.000	0.000
73	A	74	ALA	0	0.049	0.007	29.469	-0.004	-0.004	0.000	0.000	0.000
74	A	75	ARG	1	0.859	0.939	20.562	0.161	0.161	0.000	0.000	0.000
75	A	76	LEU	0	0.012	0.016	23.320	0.010	0.010	0.000	0.000	0.000
76	A	77	GLY	0	-0.016	-0.014	20.809	-0.022	-0.022	0.000	0.000	0.000
77	A	78	TYR	0	-0.042	-0.031	17.756	0.024	0.024	0.000	0.000	0.000
78	A	79	PHE	0	0.018	0.003	20.610	0.004	0.004	0.000	0.000	0.000
79	A	80	PRO	0	0.028	0.020	21.785	-0.002	-0.002	0.000	0.000	0.000
80	A	81	SER	0	0.021	0.006	23.204	0.005	0.005	0.000	0.000	0.000
81	A	82	SER	0	0.017	0.000	25.925	0.002	0.002	0.000	0.000	0.000
82	A	83	ILE	0	-0.048	-0.016	26.140	0.005	0.005	0.000	0.000	0.000
83	A	84	VAL	0	-0.019	0.010	28.784	-0.001	-0.001	0.000	0.000	0.000
84	A	85	ARG	1	0.837	0.894	31.063	0.029	0.029	0.000	0.000	0.000
85	A	86	GLU	-1	-0.830	-0.905	31.777	-0.049	-0.049	0.000	0.000	0.000
86	A	87	ASP	-1	-0.748	-0.846	34.478	-0.026	-0.026	0.000	0.000	0.000
87	A	88	GLN	0	-0.034	-0.020	37.021	0.001	0.001	0.000	0.000	0.000
88	A	89	THR	0	-0.031	-0.013	35.318	-0.004	-0.004	0.000	0.000	0.000
89	A	90	LEU	0	-0.036	-0.007	34.821	0.002	0.002	0.000	0.000	0.000
90	A	91	LYS	1	0.923	0.941	34.498	0.062	0.062	0.000	0.000	0.000
91	A	92	PRO	0	0.028	0.032	33.877	-0.002	-0.002	0.000	0.000	0.000
92	A	93	GLY	0	0.060	0.025	29.948	-0.004	-0.004	0.000	0.000	0.000
93	A	94	LYS	1	0.827	0.902	29.564	0.065	0.065	0.000	0.000	0.000
94	A	95	VAL	0	-0.025	0.001	27.927	0.002	0.002	0.000	0.000	0.000
95	A	96	ASP	-1	-0.761	-0.850	23.891	-0.100	-0.100	0.000	0.000	0.000
96	A	97	VAL	0	0.030	0.017	22.506	0.000	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.879	0.934	18.649	0.230	0.230	0.000	0.000	0.000
98	A	99	THR	0	-0.005	-0.027	15.241	-0.007	-0.007	0.000	0.000	0.000
99	A	100	ASP	-1	-0.861	-0.949	16.733	-0.252	-0.252	0.000	0.000	0.000
100	A	101	LYS	1	0.934	0.946	14.014	0.326	0.326	0.000	0.000	0.000
101	A	102	TRP	0	0.042	0.006	14.671	-0.053	-0.053	0.000	0.000	0.000
102	A	103	ASP	-1	-0.809	-0.860	16.423	-0.240	-0.240	0.000	0.000	0.000
103	A	104	PHE	0	-0.014	-0.032	12.567	0.026	0.026	0.000	0.000	0.000
104	A	105	TYR	0	-0.023	-0.002	13.652	-0.074	-0.074	0.000	0.000	0.000

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