FMO DATABASE

FMODB ID: 85K8Y

Calculation Name: 1IJY-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IJY

Chain ID: B

ChEMBL ID:

UniProt ID: Q61091

Base Structure: X-ray

Registration Date: 2023-06-26

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	117
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1093917.508889
FMO2-HF: Nuclear repulsion	1040960.705164
FMO2-HF: Total energy	-52956.803724
FMO2-MP2: Total energy	-53100.153985

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(B:5:GLU)

Summations of interaction energy for fragment #1(B:5:GLU)

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.
69.871	72.22	0.008	-0.874	-1.484	0.002

Interaction energy analysis for fragmet #1(B:5:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.963 / q_NPA : -0.992

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	B	7	ALA	0	0.067	0.040	3.482	-1.284	0.676	0.009	-0.786	-1.184	0.002
4	B	8	CYS	0	-0.102	-0.019	4.303	-2.397	-2.292	-0.001	-0.022	-0.082	0.000
5	B	9	GLN	0	0.021	0.017	7.812	-2.318	-2.318	0.000	0.000	0.000	0.000
6	B	10	GLU	-1	-0.862	-0.911	10.815	16.311	16.311	0.000	0.000	0.000	0.000
7	B	11	ILE	0	-0.017	-0.004	14.425	-0.229	-0.229	0.000	0.000	0.000	0.000
8	B	12	THR	0	0.004	-0.010	16.519	-0.799	-0.799	0.000	0.000	0.000	0.000
9	B	13	VAL	0	0.032	0.020	18.447	-0.962	-0.962	0.000	0.000	0.000	0.000
10	B	14	PRO	0	-0.041	-0.027	20.935	-0.097	-0.097	0.000	0.000	0.000	0.000
11	B	15	LEU	0	0.028	0.018	24.378	-0.170	-0.170	0.000	0.000	0.000	0.000
12	B	16	CYS	0	-0.065	-0.029	19.608	0.132	0.132	0.000	0.000	0.000	0.000
13	B	17	LYS	1	0.891	0.968	20.506	-13.121	-13.121	0.000	0.000	0.000	0.000
14	B	18	GLY	0	0.004	-0.004	23.402	-0.496	-0.496	0.000	0.000	0.000	0.000
15	B	19	ILE	0	-0.015	-0.021	19.095	-0.576	-0.576	0.000	0.000	0.000	0.000
16	B	20	GLY	0	0.020	0.016	22.025	0.105	0.105	0.000	0.000	0.000	0.000
17	B	21	TYR	0	-0.026	-0.015	15.448	-0.129	-0.129	0.000	0.000	0.000	0.000
18	B	22	GLU	-1	-0.899	-0.956	17.148	15.370	15.370	0.000	0.000	0.000	0.000
19	B	23	TYR	0	-0.032	-0.023	11.544	0.520	0.520	0.000	0.000	0.000	0.000
20	B	24	THR	0	0.002	-0.035	11.927	-0.419	-0.419	0.000	0.000	0.000	0.000
21	B	25	TYR	0	-0.010	-0.017	7.027	1.867	1.867	0.000	0.000	0.000	0.000
22	B	26	MET	0	-0.067	-0.001	7.956	-2.725	-2.725	0.000	0.000	0.000	0.000
23	B	27	PRO	0	0.061	0.023	7.139	3.300	3.300	0.000	0.000	0.000	0.000
24	B	28	ASN	0	-0.030	-0.038	9.522	1.237	1.237	0.000	0.000	0.000	0.000
25	B	29	GLN	0	-0.033	-0.036	12.061	-0.479	-0.479	0.000	0.000	0.000	0.000
26	B	30	PHE	0	-0.071	-0.042	13.472	-0.758	-0.758	0.000	0.000	0.000	0.000
27	B	31	ASN	0	-0.081	-0.042	13.414	-0.134	-0.134	0.000	0.000	0.000	0.000
28	B	32	HIS	0	0.024	0.055	14.482	0.297	0.297	0.000	0.000	0.000	0.000
29	B	33	ASP	-1	-0.814	-0.928	12.037	22.006	22.006	0.000	0.000	0.000	0.000
30	B	34	THR	0	-0.068	-0.040	12.145	0.776	0.776	0.000	0.000	0.000	0.000
31	B	35	GLN	0	0.057	-0.006	13.908	-1.508	-1.508	0.000	0.000	0.000	0.000
32	B	36	ASP	-1	-0.904	-0.935	16.286	14.007	14.007	0.000	0.000	0.000	0.000
33	B	37	GLU	-1	-0.872	-0.936	16.859	15.335	15.335	0.000	0.000	0.000	0.000
34	B	38	ALA	0	0.024	0.008	16.433	-0.563	-0.563	0.000	0.000	0.000	0.000
35	B	39	GLY	0	-0.026	-0.029	18.549	-0.602	-0.602	0.000	0.000	0.000	0.000
36	B	40	LEU	0	-0.041	-0.022	21.275	-0.736	-0.736	0.000	0.000	0.000	0.000
37	B	41	GLU	-1	-0.786	-0.846	21.826	12.702	12.702	0.000	0.000	0.000	0.000
38	B	42	VAL	0	0.024	0.007	21.367	-0.552	-0.552	0.000	0.000	0.000	0.000
39	B	43	HIS	0	0.061	0.005	23.650	-0.095	-0.095	0.000	0.000	0.000	0.000
40	B	44	GLN	0	-0.052	-0.011	26.336	-0.251	-0.251	0.000	0.000	0.000	0.000
41	B	45	PHE	0	-0.034	-0.029	25.115	-0.427	-0.427	0.000	0.000	0.000	0.000
42	B	46	TRP	0	-0.062	-0.030	27.198	0.141	0.141	0.000	0.000	0.000	0.000
43	B	47	PRO	0	0.037	0.010	30.168	-0.125	-0.125	0.000	0.000	0.000	0.000
44	B	48	LEU	0	-0.001	-0.005	30.733	-0.185	-0.185	0.000	0.000	0.000	0.000
45	B	49	VAL	0	-0.024	-0.013	27.614	-0.053	-0.053	0.000	0.000	0.000	0.000
46	B	50	GLU	-1	-0.885	-0.940	30.973	8.899	8.899	0.000	0.000	0.000	0.000
47	B	51	ILE	0	-0.076	-0.041	34.118	-0.232	-0.232	0.000	0.000	0.000	0.000
48	B	52	GLN	0	-0.053	-0.016	33.531	-0.145	-0.145	0.000	0.000	0.000	0.000
49	B	53	CYS	0	-0.037	-0.008	31.530	-0.219	-0.219	0.000	0.000	0.000	0.000
50	B	54	SER	0	0.039	0.005	30.713	0.045	0.045	0.000	0.000	0.000	0.000
51	B	55	PRO	0	-0.001	0.015	30.877	0.191	0.191	0.000	0.000	0.000	0.000
52	B	56	ASP	-1	-0.797	-0.876	26.734	10.657	10.657	0.000	0.000	0.000	0.000
53	B	57	LEU	0	-0.017	-0.018	25.798	0.501	0.501	0.000	0.000	0.000	0.000
54	B	58	LYS	1	0.931	0.969	24.625	-11.048	-11.048	0.000	0.000	0.000	0.000
55	B	59	PHE	0	0.038	0.019	19.125	0.398	0.398	0.000	0.000	0.000	0.000
56	B	60	PHE	0	0.042	0.011	20.983	0.586	0.586	0.000	0.000	0.000	0.000
57	B	61	LEU	0	0.030	0.014	20.665	0.558	0.558	0.000	0.000	0.000	0.000
58	B	63	SER	0	-0.016	0.004	16.788	0.811	0.811	0.000	0.000	0.000	0.000
59	B	64	MET	0	-0.049	-0.010	15.688	1.070	1.070	0.000	0.000	0.000	0.000
60	B	65	TYR	0	-0.038	-0.061	15.815	0.669	0.669	0.000	0.000	0.000	0.000
61	B	66	THR	0	-0.002	0.013	14.890	0.325	0.325	0.000	0.000	0.000	0.000
62	B	67	PRO	0	-0.014	0.020	11.259	-0.487	-0.487	0.000	0.000	0.000	0.000
63	B	68	ILE	0	0.054	0.033	12.415	0.974	0.974	0.000	0.000	0.000	0.000
64	B	70	LEU	0	-0.022	-0.002	9.579	-1.759	-1.759	0.000	0.000	0.000	0.000
65	B	71	GLU	-1	-0.825	-0.937	7.813	39.390	39.390	0.000	0.000	0.000	0.000
66	B	72	ASP	-1	-0.920	-0.947	8.490	26.205	26.205	0.000	0.000	0.000	0.000
67	B	73	TYR	0	-0.051	-0.033	9.492	1.487	1.487	0.000	0.000	0.000	0.000
68	B	74	LYS	1	0.877	0.944	4.220	-45.987	-45.703	0.000	-0.066	-0.218	0.000
69	B	75	LYS	1	0.891	0.935	5.255	-19.494	-19.494	0.000	0.000	0.000	0.000
70	B	76	PRO	0	0.009	0.011	6.460	-1.274	-1.274	0.000	0.000	0.000	0.000
71	B	77	LEU	0	-0.012	-0.001	9.227	-1.006	-1.006	0.000	0.000	0.000	0.000
72	B	78	PRO	0	-0.005	0.009	12.639	-0.446	-0.446	0.000	0.000	0.000	0.000
73	B	79	PRO	0	0.045	0.033	15.244	-0.295	-0.295	0.000	0.000	0.000	0.000
74	B	80	CYS	0	-0.049	-0.033	15.329	0.456	0.456	0.000	0.000	0.000	0.000
75	B	81	ARG	1	0.841	0.908	21.183	-11.337	-11.337	0.000	0.000	0.000	0.000
76	B	82	SER	0	-0.056	-0.062	23.715	-0.221	-0.221	0.000	0.000	0.000	0.000
77	B	83	VAL	0	0.026	0.030	22.255	-0.360	-0.360	0.000	0.000	0.000	0.000
78	B	84	CYS	0	-0.004	0.000	23.223	0.010	0.010	0.000	0.000	0.000	0.000
79	B	85	GLU	-1	-0.799	-0.905	25.323	9.404	9.404	0.000	0.000	0.000	0.000
80	B	86	ARG	1	0.768	0.841	26.512	-10.954	-10.954	0.000	0.000	0.000	0.000
81	B	87	ALA	0	0.004	0.005	27.099	-0.289	-0.289	0.000	0.000	0.000	0.000
82	B	88	LYS	1	0.816	0.891	28.772	-9.848	-9.848	0.000	0.000	0.000	0.000
83	B	89	ALA	0	-0.050	-0.028	30.381	-0.302	-0.302	0.000	0.000	0.000	0.000
84	B	90	GLY	0	0.004	0.013	32.704	-0.282	-0.282	0.000	0.000	0.000	0.000
85	B	92	ALA	0	-0.002	0.000	32.363	-0.119	-0.119	0.000	0.000	0.000	0.000
86	B	93	PRO	0	-0.024	-0.016	33.958	-0.165	-0.165	0.000	0.000	0.000	0.000
87	B	94	LEU	0	0.037	0.025	36.288	-0.175	-0.175	0.000	0.000	0.000	0.000
88	B	95	MET	0	0.001	0.002	30.885	-0.035	-0.035	0.000	0.000	0.000	0.000
89	B	96	ARG	1	0.965	0.976	36.156	-7.991	-7.991	0.000	0.000	0.000	0.000
90	B	97	GLN	0	-0.054	-0.002	38.303	-0.088	-0.088	0.000	0.000	0.000	0.000
91	B	98	TYR	0	-0.036	-0.021	38.942	-0.206	-0.206	0.000	0.000	0.000	0.000
92	B	99	GLY	0	-0.022	0.000	39.862	-0.016	-0.016	0.000	0.000	0.000	0.000
93	B	100	PHE	0	-0.033	-0.014	34.316	0.118	0.118	0.000	0.000	0.000	0.000
94	B	101	ALA	0	-0.049	-0.032	33.272	-0.065	-0.065	0.000	0.000	0.000	0.000
95	B	102	TRP	0	0.017	-0.008	26.463	-0.084	-0.084	0.000	0.000	0.000	0.000
96	B	103	PRO	0	0.038	0.008	26.305	-0.015	-0.015	0.000	0.000	0.000	0.000
97	B	104	ASP	-1	-0.831	-0.908	25.234	11.224	11.224	0.000	0.000	0.000	0.000
98	B	105	ARG	1	0.900	0.934	20.735	-13.109	-13.109	0.000	0.000	0.000	0.000
99	B	106	MET	0	-0.057	-0.010	20.633	0.544	0.544	0.000	0.000	0.000	0.000
100	B	107	ARG	1	0.759	0.857	23.349	-11.116	-11.116	0.000	0.000	0.000	0.000
101	B	109	ASP	-1	-0.801	-0.875	24.006	11.225	11.225	0.000	0.000	0.000	0.000
102	B	110	ARG	1	0.883	0.952	16.562	-14.566	-14.566	0.000	0.000	0.000	0.000
103	B	111	LEU	0	-0.029	0.003	18.738	0.605	0.605	0.000	0.000	0.000	0.000
104	B	112	PRO	0	0.035	0.025	17.133	-0.559	-0.559	0.000	0.000	0.000	0.000
105	B	113	GLU	-1	-0.833	-0.931	20.388	10.475	10.475	0.000	0.000	0.000	0.000
106	B	114	GLN	0	0.010	-0.009	22.297	0.379	0.379	0.000	0.000	0.000	0.000
107	B	115	GLY	0	-0.024	-0.009	23.096	-0.405	-0.405	0.000	0.000	0.000	0.000
108	B	116	ASN	0	-0.091	-0.044	19.144	0.086	0.086	0.000	0.000	0.000	0.000
109	B	117	PRO	0	0.009	-0.006	21.321	0.266	0.266	0.000	0.000	0.000	0.000
110	B	118	ASP	-1	-0.909	-0.938	17.516	13.882	13.882	0.000	0.000	0.000	0.000
111	B	119	THR	0	-0.067	-0.048	13.776	1.620	1.620	0.000	0.000	0.000	0.000
112	B	120	LEU	0	0.024	0.040	14.531	-0.859	-0.859	0.000	0.000	0.000	0.000
113	B	122	MET	0	0.000	-0.005	16.966	-0.426	-0.426	0.000	0.000	0.000	0.000
114	B	123	ASP	-1	-0.667	-0.820	19.266	11.102	11.102	0.000	0.000	0.000	0.000
115	B	124	TYR	0	-0.063	-0.039	20.806	0.069	0.069	0.000	0.000	0.000	0.000
116	B	125	GLU	-1	-0.942	-0.950	24.844	9.654	9.654	0.000	0.000	0.000	0.000
117	B	126	ARG	1	0.933	0.966	27.333	-9.946	-9.946	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:5:GLU)