FMO DATABASE

FMODB ID: K3Y23

Calculation Name: 4IOH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IOH

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DJY4

Base Structure: X-ray

Registration Date: 2023-06-20

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	118
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-895382.79595
FMO2-HF: Nuclear repulsion	848225.513356
FMO2-HF: Total energy	-47157.282594
FMO2-MP2: Total energy	-47288.424817

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:2:MET)

Summations of interaction energy for fragment #1(A:2:MET)

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.
-3.624	-0.559	0.707	-1.422	-2.348	-0.009

Interaction energy analysis for fragmet #1(A:2:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.015

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	4	THR	0	0.002	0.010	2.633	-4.225	-1.534	0.707	-1.384	-2.013	-0.009
4	A	5	MET	0	0.044	0.037	4.019	0.648	1.022	0.000	-0.038	-0.335	0.000
5	A	6	ASN	0	0.041	0.025	5.628	0.113	0.113	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.001	-0.013	9.149	-0.032	-0.032	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.025	-0.017	11.655	0.048	0.048	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.019	0.028	8.588	0.111	0.111	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.028	-0.021	8.726	0.152	0.152	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.006	-0.024	7.244	-0.310	-0.310	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.056	-0.016	7.643	0.185	0.185	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.907	-0.952	9.544	-0.216	-0.216	0.000	0.000	0.000	0.000
13	A	14	CYS	0	-0.059	-0.030	13.100	-0.059	-0.059	0.000	0.000	0.000	0.000
14	A	15	CYS	0	-0.024	-0.011	15.790	0.029	0.029	0.000	0.000	0.000	0.000
15	A	17	GLN	0	0.041	0.015	20.635	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	18	ASN	0	-0.066	-0.015	24.321	0.024	0.024	0.000	0.000	0.000	0.000
17	A	19	PRO	0	0.011	0.006	26.897	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	20	LEU	0	0.013	0.010	21.014	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	21	THR	0	0.018	0.017	22.507	0.029	0.029	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.089	0.041	22.470	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	23	PHE	0	-0.017	-0.016	23.542	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.035	-0.013	20.557	0.020	0.020	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.884	0.942	21.099	0.065	0.065	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.718	-0.840	17.013	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.013	-0.031	17.973	-0.052	-0.052	0.000	0.000	0.000	0.000
26	A	28	PHE	0	-0.008	0.004	15.021	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	29	CYS	0	-0.081	0.036	19.691	0.023	0.023	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.869	0.897	16.821	-0.061	-0.061	0.000	0.000	0.000	0.000
29	A	31	THR	0	0.059	0.008	20.353	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	32	GLY	0	-0.041	-0.047	20.795	0.026	0.026	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.016	0.002	22.609	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.011	0.005	25.042	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.802	-0.891	26.188	0.037	0.037	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.060	0.023	27.933	0.011	0.011	0.000	0.000	0.000	0.000
35	A	37	GLY	0	-0.064	-0.042	30.341	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.036	0.028	27.275	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	39	HIS	1	0.799	0.887	26.678	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.010	0.004	23.680	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.059	0.027	25.066	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	42	CYS	0	0.015	-0.011	24.394	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.009	0.019	26.501	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.066	-0.055	29.835	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	45	MET	0	-0.048	-0.019	31.926	0.012	0.012	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.071	0.018	34.895	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.025	-0.006	38.378	0.004	0.004	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.829	-0.894	40.484	-0.039	-0.039	0.000	0.000	0.000	0.000
47	A	49	PHE	0	0.109	0.053	35.503	0.005	0.005	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.038	-0.019	36.816	0.004	0.004	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.056	-0.028	39.977	0.005	0.005	0.000	0.000	0.000	0.000
50	A	52	PHE	0	0.010	-0.003	40.475	0.004	0.004	0.000	0.000	0.000	0.000
51	A	53	THR	0	0.036	0.007	37.553	0.003	0.003	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.914	0.967	40.855	0.036	0.036	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.073	-0.025	42.649	0.004	0.004	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.927	0.982	41.923	0.006	0.006	0.000	0.000	0.000	0.000
55	A	57	GLY	0	-0.001	0.006	42.846	0.004	0.004	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.114	-0.067	35.739	0.002	0.002	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.700	-0.846	38.936	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.015	0.012	34.075	0.001	0.001	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.044	-0.033	36.691	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.059	-0.068	39.249	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	63	PRO	0	-0.050	-0.023	37.153	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.034	0.011	35.463	0.005	0.005	0.000	0.000	0.000	0.000
63	A	65	PRO	0	-0.049	-0.008	34.462	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	66	ALA	0	-0.007	0.014	34.880	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	TYR	0	0.009	-0.014	28.621	0.000	0.000	0.000	0.000	0.000	0.000
66	A	68	GLN	0	-0.018	-0.001	29.782	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.025	0.002	30.448	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	70	PRO	0	0.009	0.011	31.554	0.008	0.008	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.049	0.019	33.490	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	72	LEU	0	-0.030	-0.011	31.636	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.920	0.974	35.022	0.090	0.090	0.000	0.000	0.000	0.000
72	A	74	PRO	0	0.015	-0.015	35.553	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	75	GLY	0	-0.019	-0.007	34.773	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.838	-0.906	31.394	-0.127	-0.127	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.915	0.962	26.949	0.166	0.166	0.000	0.000	0.000	0.000
76	A	78	TRP	0	-0.013	-0.011	27.918	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	80	LEU	0	0.013	0.009	27.216	0.009	0.009	0.000	0.000	0.000	0.000
78	A	81	CYS	0	-0.097	-0.043	29.411	0.003	0.003	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.098	0.061	29.915	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	83	SER	0	0.025	0.002	31.617	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	84	ARG	1	0.838	0.929	34.326	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	85	TRP	0	-0.004	0.004	33.065	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	86	ARG	1	0.963	0.965	35.094	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.864	-0.941	36.630	0.000	0.000	0.000	0.000	0.000	0.000
85	A	88	ALA	0	0.000	-0.009	38.037	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.038	0.005	36.712	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.945	-0.968	39.271	0.004	0.004	0.000	0.000	0.000	0.000
88	A	91	ALA	0	-0.086	-0.043	42.169	0.001	0.001	0.000	0.000	0.000	0.000
89	A	92	GLY	0	-0.031	-0.021	42.973	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.039	-0.023	41.436	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	94	ALA	0	-0.025	-0.002	36.433	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	95	PRO	0	-0.028	0.006	33.955	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	96	PRO	0	0.040	0.022	33.091	0.003	0.003	0.000	0.000	0.000	0.000
94	A	97	VAL	0	0.007	-0.006	29.065	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	98	ILE	0	0.020	-0.008	24.372	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.033	-0.010	25.169	0.000	0.000	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.947	-0.960	20.438	-0.136	-0.136	0.000	0.000	0.000	0.000
98	A	101	ALA	0	-0.057	-0.027	20.008	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	102	THR	0	-0.079	-0.026	21.815	0.014	0.014	0.000	0.000	0.000	0.000
100	A	103	HIS	0	0.020	0.039	18.884	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	104	ALA	0	0.055	0.018	21.292	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	105	SER	0	0.034	-0.008	23.026	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	106	ALA	0	0.014	0.010	25.388	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.021	-0.011	26.423	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.976	-0.968	26.905	0.108	0.108	0.000	0.000	0.000	0.000
106	A	109	TYR	0	-0.141	-0.073	29.594	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.043	-0.035	31.441	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	111	SER	0	-0.010	0.001	31.710	0.005	0.005	0.000	0.000	0.000	0.000
109	A	112	LEU	0	0.049	0.003	27.557	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	113	GLU	-1	-0.902	-0.959	30.668	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	114	ASP	-1	-0.793	-0.896	33.905	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	115	LEU	0	0.026	0.007	28.209	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	116	LYS	1	0.897	0.932	28.878	0.032	0.032	0.000	0.000	0.000	0.000
114	A	117	ALA	0	-0.069	-0.019	31.884	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	118	HIS	0	-0.021	-0.003	34.333	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	119	ALA	0	0.040	0.040	30.274	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.001	-0.013	29.557	0.000	0.000	0.000	0.000	0.000	0.000
118	A	121	GLY	0	-0.064	-0.013	32.080	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:MET)