FMO DATABASE

FMODB ID: 6N5LZ

Calculation Name: 1I8K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I8K

Chain ID: A

ChEMBL ID:

UniProt ID: P18529

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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-801073.554347
FMO2-HF: Nuclear repulsion	759547.701645
FMO2-HF: Total energy	-41525.852702
FMO2-MP2: Total energy	-41644.635582

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:ASP)

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

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.
111.062	116.886	1.966	-2.98	-4.811	0.031

Interaction energy analysis for fragmet #1(A:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.955 / q_NPA : -0.986

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	3	GLU	-1	-0.950	-0.962	3.721	30.980	33.097	-0.029	-0.795	-1.294	0.008
4	A	4	LEU	0	0.009	-0.015	5.703	-3.326	-3.326	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.008	-0.006	9.278	-0.109	-0.109	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.011	-0.015	12.116	0.114	0.114	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.052	-0.005	15.536	-0.527	-0.527	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.038	0.013	18.966	-0.078	-0.078	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.059	0.026	19.703	0.342	0.342	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.007	-0.004	20.660	0.065	0.065	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.053	-0.028	24.107	-0.176	-0.176	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.020	0.015	27.297	-0.067	-0.067	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.027	0.018	30.077	-0.095	-0.095	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.028	0.026	32.793	-0.111	-0.111	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.021	-0.034	35.666	0.113	0.113	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.024	-0.012	36.169	-0.217	-0.217	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.918	-0.947	34.239	8.469	8.469	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.845	0.920	29.088	-9.847	-9.847	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.035	-0.011	25.962	0.030	0.030	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.030	-0.032	24.189	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.037	-0.008	19.608	-0.075	-0.075	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.855	0.916	18.647	-13.992	-13.992	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.039	-0.010	13.271	0.333	0.333	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.046	0.000	13.625	-0.617	-0.617	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.024	-0.014	8.805	0.513	0.513	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.002	0.008	5.554	-1.251	-1.251	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.005	-0.019	5.842	-1.797	-1.797	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.902	-0.942	8.727	20.127	20.127	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.044	-0.020	8.307	2.440	2.440	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.888	-0.944	10.872	17.437	17.437	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.854	-0.909	14.394	15.313	15.313	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.832	-0.921	12.130	19.426	19.426	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.051	-0.021	11.903	1.853	1.853	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.055	-0.038	13.360	-2.553	-2.553	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.036	0.005	15.413	0.838	0.838	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.006	-0.004	15.453	-0.484	-0.484	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.009	-0.001	19.620	-0.055	-0.055	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.028	-0.035	20.472	0.433	0.433	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.887	0.956	23.343	-10.938	-10.938	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.006	-0.024	26.161	0.257	0.257	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.010	0.000	26.615	-0.319	-0.319	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.927	-0.942	26.284	10.890	10.890	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.021	-0.011	22.293	0.486	0.486	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.012	-0.005	18.256	-0.506	-0.506	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.950	0.995	21.202	-11.265	-11.265	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.018	-0.024	18.203	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.044	-0.027	21.097	-0.702	-0.702	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.009	0.000	19.891	-0.628	-0.628	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.032	-0.006	18.391	0.483	0.483	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.809	-0.854	14.837	18.252	18.252	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.017	0.015	17.567	-0.836	-0.836	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.066	-0.013	19.420	-0.560	-0.560	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.004	0.010	21.194	-0.880	-0.880	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.003	0.001	23.000	0.452	0.452	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.904	0.952	22.074	-13.537	-13.537	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.011	-0.019	25.670	-0.389	-0.389	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.006	-0.003	29.018	0.137	0.137	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.046	-0.013	25.861	-0.137	-0.137	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.004	-0.007	29.235	-0.178	-0.178	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.043	0.001	30.044	0.181	0.181	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.726	0.844	30.755	-9.565	-9.565	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.004	0.009	25.895	0.106	0.106	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.030	-0.023	25.997	-0.272	-0.272	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.015	-0.024	20.604	0.163	0.163	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.053	-0.026	21.400	-0.509	-0.509	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.034	0.012	19.333	0.489	0.489	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.015	-0.031	17.614	-0.185	-0.185	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.026	0.031	15.304	-0.139	-0.139	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.001	-0.001	11.703	0.797	0.797	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.875	-0.933	13.610	15.485	15.485	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.028	0.028	13.390	-0.871	-0.871	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.048	-0.037	17.485	-0.103	-0.103	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.016	0.016	20.328	-0.176	-0.176	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.008	-0.023	22.052	-0.162	-0.162	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.035	0.004	25.805	0.029	0.029	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.787	-0.875	28.602	9.527	9.527	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.078	-0.059	31.972	0.017	0.017	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.011	-0.002	30.707	0.082	0.082	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.016	0.010	33.036	-0.416	-0.416	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.042	0.004	33.327	0.266	0.266	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.848	-0.904	33.133	9.386	9.386	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.764	-0.846	29.183	10.377	10.377	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.019	0.013	28.435	0.415	0.415	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.009	-0.011	26.272	-0.066	-0.066	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.874	-0.925	20.989	13.498	13.498	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.040	-0.043	20.680	-0.047	-0.047	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.013	0.012	15.497	0.504	0.504	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.002	-0.015	9.855	0.958	0.958	0.000	0.000	0.000	0.000
89	A	90	GLN	0	0.031	0.013	5.200	-4.905	-4.905	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.061	-0.084	8.896	2.271	2.271	0.000	0.000	0.000	0.000
91	A	92	PHE	0	0.049	0.062	8.183	-0.214	-0.214	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.114	-0.068	5.652	2.288	2.288	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.011	0.018	6.355	0.086	0.086	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.002	-0.016	2.588	-7.095	-3.754	1.996	-2.142	-3.195	0.023
95	A	96	LEU	0	0.016	0.012	4.510	-0.316	-0.242	-0.001	-0.012	-0.061	0.000
96	A	97	THR	0	-0.066	-0.046	4.062	0.275	0.567	0.000	-0.031	-0.261	0.000
97	A	98	PHE	0	0.021	0.007	6.910	-3.315	-3.315	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.056	0.047	9.733	1.519	1.519	0.000	0.000	0.000	0.000
99	A	100	CYS	0	-0.104	-0.083	11.970	-0.332	-0.332	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.029	0.018	14.180	-1.037	-1.037	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.066	-0.028	17.447	0.147	0.147	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.848	0.918	20.422	-11.457	-11.457	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.042	-0.024	23.625	-0.276	-0.276	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.862	-0.924	26.721	10.328	10.328	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.038	-0.025	30.329	-0.169	-0.169	0.000	0.000	0.000	0.000

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