FMO DATABASE

FMODB ID: R82J8

Calculation Name: 4I2T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I2T

Chain ID: A

ChEMBL ID:

UniProt ID: V9GZ94

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	OptAll
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	107
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-796641.764268
FMO2-HF: Nuclear repulsion	755897.798376
FMO2-HF: Total energy	-40743.965892
FMO2-MP2: Total energy	-40863.24048

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:SER)

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

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.
-18.169	-10.811	5.543	-5.425	-7.476	0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.072 / q_NPA : 0.042

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	ALA	0	0.031	0.016	3.252	-2.944	-0.134	0.115	-1.481	-1.445	0.007
4	A	5	LYS	1	0.859	0.926	2.004	-6.009	-4.504	4.821	-2.491	-3.835	0.020
5	A	6	GLN	0	0.022	0.003	2.607	-6.570	-3.847	0.610	-1.425	-1.908	-0.013
6	A	7	LEU	0	-0.001	0.031	5.267	0.226	0.349	-0.001	-0.011	-0.111	0.000
7	A	8	VAL	0	0.003	0.011	7.130	-0.096	-0.096	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.731	-0.827	6.410	-1.344	-1.344	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.050	-0.045	8.852	0.151	0.151	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.045	-0.032	10.857	0.103	0.103	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.032	-0.025	11.482	0.035	0.035	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.011	-0.006	12.879	0.012	0.012	0.000	0.000	0.000	0.000
13	A	14	GLY	0	-0.025	0.007	14.519	0.013	0.013	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.087	-0.053	16.087	0.046	0.046	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.833	0.889	18.502	0.113	0.113	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.004	0.014	20.881	0.007	0.007	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.029	0.006	14.904	0.004	0.004	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.025	-0.004	18.151	0.002	0.002	0.000	0.000	0.000	0.000
19	A	20	PHE	0	0.051	0.036	11.434	0.030	0.030	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.046	-0.086	15.616	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.895	0.930	17.007	-0.134	-0.134	0.000	0.000	0.000	0.000
22	A	23	THR	0	0.000	-0.013	19.540	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.012	0.001	22.790	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	25	CYS	0	-0.002	0.031	20.717	0.008	0.008	0.000	0.000	0.000	0.000
25	A	26	PRO	0	0.043	0.023	23.657	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.061	0.027	23.478	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.028	-0.004	23.028	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.803	0.873	26.407	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.031	0.012	23.896	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.847	0.907	22.058	-0.080	-0.080	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.957	0.976	25.418	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.021	-0.004	27.201	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	35	LEU	0	0.015	0.008	22.789	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.814	-0.910	27.183	0.009	0.009	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.833	0.950	29.695	0.009	0.009	0.000	0.000	0.000	0.000
36	A	38	PHE	0	-0.019	-0.021	30.188	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.019	0.018	26.177	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	40	PRO	0	0.022	0.019	30.069	0.005	0.005	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.896	0.898	26.965	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	42	SER	0	-0.023	-0.002	25.623	0.001	0.001	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.867	0.934	25.016	0.044	0.044	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.004	0.004	22.613	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	45	THR	0	0.016	0.008	17.339	0.005	0.005	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.013	-0.007	18.348	0.008	0.008	0.000	0.000	0.000	0.000
45	A	47	ILE	0	-0.026	-0.006	12.900	0.004	0.004	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.729	-0.827	15.858	0.126	0.126	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.015	-0.024	12.199	0.029	0.029	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.810	-0.891	15.526	0.185	0.185	0.000	0.000	0.000	0.000
49	A	51	GLY	0	-0.002	0.003	18.488	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.800	0.885	10.368	-0.412	-0.412	0.000	0.000	0.000	0.000
51	A	53	ASN	0	0.013	-0.003	11.867	0.020	0.020	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.764	-0.848	7.576	0.780	0.780	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.033	0.009	8.540	0.275	0.275	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.003	-0.001	10.505	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.082	0.032	4.905	-0.140	-0.104	-0.001	-0.002	-0.032	0.000
56	A	58	ILE	0	0.002	0.003	5.908	0.250	0.250	0.000	0.000	0.000	0.000
57	A	59	GLN	0	-0.045	-0.025	7.686	-0.261	-0.261	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.828	-0.891	6.985	0.436	0.436	0.000	0.000	0.000	0.000
59	A	61	TYR	0	-0.037	-0.043	4.205	-0.482	-0.321	-0.001	-0.015	-0.145	0.000
60	A	62	LEU	0	0.009	-0.002	6.188	-0.224	-0.224	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.063	-0.004	9.777	-0.069	-0.069	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.906	-0.966	5.471	-1.602	-1.602	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.030	-0.004	8.928	0.016	0.016	0.000	0.000	0.000	0.000
64	A	66	THR	0	-0.067	-0.050	10.540	0.035	0.035	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.042	0.028	13.147	0.024	0.024	0.000	0.000	0.000	0.000
66	A	68	GLY	0	-0.046	-0.043	13.875	0.014	0.014	0.000	0.000	0.000	0.000
67	A	69	ARG	1	0.835	0.906	10.758	-0.436	-0.436	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.050	0.001	13.623	0.034	0.034	0.000	0.000	0.000	0.000
69	A	71	VAL	0	0.047	0.040	15.263	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	72	PRO	0	0.002	-0.041	17.660	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.806	0.899	14.073	-0.058	-0.058	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.020	-0.011	16.665	0.007	0.007	0.000	0.000	0.000	0.000
73	A	75	PHE	0	0.028	0.004	12.661	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	76	ILE	0	-0.004	-0.010	18.200	0.011	0.011	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.799	-0.892	20.157	-0.125	-0.125	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.029	0.025	15.878	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	79	GLN	0	-0.010	0.002	15.577	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	80	PHE	0	-0.001	-0.008	15.519	0.023	0.023	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.040	-0.031	17.461	0.001	0.001	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.027	0.017	19.485	0.005	0.005	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.011	-0.010	19.341	0.005	0.005	0.000	0.000	0.000	0.000
82	A	84	GLY	0	-0.041	-0.017	20.218	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.825	-0.916	22.867	0.032	0.032	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.818	-0.899	22.751	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	THR	0	0.002	-0.005	23.242	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.764	-0.838	25.685	0.009	0.009	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.004	0.004	28.740	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.016	-0.017	25.410	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.007	0.004	29.574	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.785	0.855	31.394	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	93	ASN	0	0.006	0.005	31.687	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.062	0.039	34.134	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.961	0.976	29.648	0.024	0.024	0.000	0.000	0.000	0.000
94	A	96	LEU	0	0.022	0.007	26.035	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.821	-0.904	29.182	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.002	0.004	31.250	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	99	MET	0	-0.036	-0.012	25.439	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.023	0.005	26.087	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.792	0.891	28.603	0.028	0.028	0.000	0.000	0.000	0.000
100	A	102	ASN	0	-0.021	-0.010	28.752	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.015	0.023	25.088	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.007	0.008	26.840	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.067	-0.032	25.305	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.057	-0.016	28.728	0.006	0.006	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.026	0.009	31.937	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.833	-0.919	35.297	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	109	HIS	0	-0.055	-0.022	36.707	0.002	0.002	0.000	0.000	0.000	0.000

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