FMO DATABASE

FMODB ID: 432LN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-895856.023688
FMO2-HF: Nuclear repulsion	848697.983739
FMO2-HF: Total energy	-47158.039948
FMO2-MP2: Total energy	-47289.098603

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.
-4.206	-1.033	0.839	-1.508	-2.504	-0.01

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 : -0.019 / q_NPA : -0.016

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	4	THR	0	0.007	0.008	2.599	-4.614	-1.928	0.834	-1.439	-2.082	-0.010
4	A	5	MET	0	0.021	0.022	3.707	0.566	1.053	0.005	-0.069	-0.422	0.000
5	A	6	ASN	0	0.012	-0.013	5.429	0.140	0.140	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.001	-0.013	8.849	-0.043	-0.043	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.027	-0.012	11.365	0.053	0.053	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.008	0.022	8.196	0.118	0.118	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.001	0.010	8.315	0.071	0.071	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.014	-0.016	7.088	-0.324	-0.324	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.054	-0.017	7.527	0.202	0.202	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.921	-0.954	9.439	-0.282	-0.282	0.000	0.000	0.000	0.000
13	A	14	CYS	0	-0.057	-0.028	13.024	-0.048	-0.048	0.000	0.000	0.000	0.000
14	A	15	CYS	0	-0.008	-0.008	15.773	0.019	0.019	0.000	0.000	0.000	0.000
15	A	17	GLN	0	0.030	0.013	20.620	0.000	0.000	0.000	0.000	0.000	0.000
16	A	18	ASN	0	-0.045	-0.006	24.299	0.021	0.021	0.000	0.000	0.000	0.000
17	A	19	PRO	0	-0.010	-0.009	26.847	0.000	0.000	0.000	0.000	0.000	0.000
18	A	20	LEU	0	0.025	0.015	20.734	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	21	THR	0	0.040	0.008	22.996	0.028	0.028	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.088	0.038	22.748	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	23	PHE	0	-0.015	-0.016	23.821	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.034	-0.018	20.895	0.019	0.019	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.871	0.941	21.030	0.079	0.079	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.730	-0.852	17.014	-0.060	-0.060	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.024	-0.014	17.961	-0.051	-0.051	0.000	0.000	0.000	0.000
26	A	28	PHE	0	-0.001	0.004	15.094	0.000	0.000	0.000	0.000	0.000	0.000
27	A	29	CYS	0	-0.089	0.036	19.970	0.023	0.023	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.864	0.899	16.944	-0.047	-0.047	0.000	0.000	0.000	0.000
29	A	31	THR	0	0.051	0.008	20.696	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	32	GLY	0	-0.038	-0.041	21.158	0.024	0.024	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.020	0.001	22.974	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.016	0.008	25.400	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.808	-0.884	26.609	0.027	0.027	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.038	0.017	28.280	0.011	0.011	0.000	0.000	0.000	0.000
35	A	37	GLY	0	-0.039	-0.030	30.711	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.032	0.024	27.638	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	39	HIS	1	0.795	0.874	26.993	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.006	0.005	24.211	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.035	0.019	25.400	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	42	CYS	0	0.000	-0.013	24.496	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.022	0.025	26.786	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.058	-0.043	30.088	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	45	MET	0	-0.052	-0.020	32.138	0.012	0.012	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.065	0.004	35.128	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.022	-0.001	38.620	0.004	0.004	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.782	-0.854	40.829	-0.042	-0.042	0.000	0.000	0.000	0.000
47	A	49	PHE	0	0.086	0.046	35.616	0.005	0.005	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.034	-0.015	36.856	0.004	0.004	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.050	-0.035	40.246	0.004	0.004	0.000	0.000	0.000	0.000
50	A	52	PHE	0	-0.006	-0.012	40.826	0.004	0.004	0.000	0.000	0.000	0.000
51	A	53	THR	0	0.025	0.016	37.853	0.004	0.004	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.876	0.922	41.164	0.038	0.038	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.099	-0.059	42.946	0.004	0.004	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.898	0.947	42.285	0.007	0.007	0.000	0.000	0.000	0.000
55	A	57	GLY	0	-0.008	0.001	43.169	0.004	0.004	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.102	-0.060	36.022	0.002	0.002	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.691	-0.807	39.236	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.026	0.011	34.171	0.001	0.001	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.007	-0.033	36.819	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.059	-0.055	39.214	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	63	PRO	0	-0.049	-0.023	37.086	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.032	0.005	35.304	0.006	0.006	0.000	0.000	0.000	0.000
63	A	65	PRO	0	-0.042	-0.001	34.332	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	66	ALA	0	-0.009	0.011	34.848	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	TYR	0	0.018	-0.008	28.762	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	68	GLN	0	-0.015	-0.005	29.641	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.028	0.002	30.333	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	70	PRO	0	0.006	0.010	31.488	0.008	0.008	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.055	0.028	33.435	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	72	LEU	0	-0.047	-0.019	31.718	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.897	0.962	34.019	0.102	0.102	0.000	0.000	0.000	0.000
72	A	74	PRO	0	0.023	-0.014	35.529	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	75	GLY	0	-0.033	-0.015	34.853	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.809	-0.907	31.381	-0.124	-0.124	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.904	0.961	27.149	0.157	0.157	0.000	0.000	0.000	0.000
76	A	78	TRP	0	0.001	-0.008	28.192	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	80	LEU	0	0.018	0.017	27.512	0.008	0.008	0.000	0.000	0.000	0.000
78	A	81	CYS	0	-0.087	-0.044	29.741	0.003	0.003	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.095	0.055	30.159	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	83	SER	0	0.007	0.010	31.969	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	84	ARG	1	0.821	0.889	34.696	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	85	TRP	0	-0.009	-0.003	33.442	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	86	ARG	1	0.934	0.952	35.422	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.798	-0.865	36.974	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	88	ALA	0	0.002	-0.004	38.263	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.040	0.004	36.626	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.944	-0.971	39.595	0.004	0.004	0.000	0.000	0.000	0.000
88	A	91	ALA	0	-0.078	-0.036	42.494	0.001	0.001	0.000	0.000	0.000	0.000
89	A	92	GLY	0	-0.028	-0.018	43.281	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.035	-0.024	41.768	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	94	ALA	0	-0.031	-0.004	36.719	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	95	PRO	0	-0.019	0.007	34.366	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	96	PRO	0	0.046	0.020	33.391	0.003	0.003	0.000	0.000	0.000	0.000
94	A	97	VAL	0	-0.017	-0.005	29.242	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	98	ILE	0	0.014	-0.008	24.569	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.031	0.004	25.440	0.000	0.000	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.936	-0.956	20.707	-0.117	-0.117	0.000	0.000	0.000	0.000
98	A	101	ALA	0	-0.060	-0.034	20.284	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	102	THR	0	-0.035	-0.026	22.091	0.008	0.008	0.000	0.000	0.000	0.000
100	A	103	HIS	0	0.009	0.030	18.986	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	104	ALA	0	0.052	0.018	21.602	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	105	SER	0	0.045	0.007	23.389	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	106	ALA	0	-0.003	0.001	25.766	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.012	-0.006	26.345	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.970	-0.967	26.822	0.106	0.106	0.000	0.000	0.000	0.000
106	A	109	TYR	0	-0.124	-0.070	29.883	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.034	-0.032	31.807	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	111	SER	0	-0.019	-0.030	32.068	0.005	0.005	0.000	0.000	0.000	0.000
109	A	112	LEU	0	0.057	-0.001	27.944	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	113	GLU	-1	-0.811	-0.890	30.991	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	114	ASP	-1	-0.767	-0.862	34.325	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	115	LEU	0	0.029	0.012	28.659	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	116	LYS	1	0.788	0.867	30.015	0.012	0.012	0.000	0.000	0.000	0.000
114	A	117	ALA	0	-0.057	-0.021	32.166	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	118	HIS	0	-0.033	-0.006	34.622	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	119	ALA	0	0.053	0.042	30.536	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.010	-0.013	29.638	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	121	GLY	0	-0.055	-0.012	32.300	-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)