FMO DATABASE

FMODB ID: QYLQY

Calculation Name: 1AC6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AC6

Chain ID: A

ChEMBL ID:

UniProt ID: P06323

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	109
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-844431.539208
FMO2-HF: Nuclear repulsion	802163.535328
FMO2-HF: Total energy	-42268.00388
FMO2-MP2: Total energy	-42392.442233

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.
-95.333	-86.416	14.963	-11.128	-12.754	0.052

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 : -0.898 / q_NPA : -0.983

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	VAL	0	0.038	0.005	3.806	-1.852	1.305	-0.037	-1.698	-1.422	0.003
4	A	4	THR	0	-0.025	-0.006	6.914	-1.699	-1.699	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.005	-0.025	10.533	1.275	1.275	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.013	0.008	13.482	-0.100	-0.100	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.911	-0.923	16.663	15.459	15.459	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.011	0.009	18.166	-0.701	-0.701	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.016	-0.021	21.338	0.149	0.149	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.017	0.017	21.990	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.032	-0.027	24.830	0.012	0.012	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.010	0.002	26.447	-0.050	-0.050	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.046	-0.016	29.921	-0.233	-0.233	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.823	-0.932	32.064	8.883	8.883	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.968	-0.983	33.032	8.457	8.457	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.868	-0.908	30.258	9.412	9.412	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.014	0.010	25.015	0.178	0.178	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.000	-0.008	22.344	0.135	0.135	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.019	-0.030	20.989	0.144	0.144	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.024	0.010	16.732	-0.138	-0.138	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.010	-0.008	16.138	0.017	0.017	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.053	-0.016	10.470	1.279	1.279	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.003	0.017	10.421	-1.657	-1.657	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.004	-0.013	5.148	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.004	-0.003	3.615	-5.210	-4.689	0.002	-0.190	-0.334	0.000
26	A	26	ALA	0	0.005	0.014	2.112	6.094	5.985	13.752	-7.739	-5.903	0.014
27	A	27	SER	0	-0.007	0.015	2.768	-23.085	-22.332	0.221	0.629	-1.604	0.019
28	A	28	GLY	0	-0.012	-0.006	4.871	5.750	5.901	-0.001	-0.008	-0.142	0.000
29	A	29	TYR	0	-0.025	-0.012	7.558	-1.967	-1.967	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.004	0.012	4.908	-1.795	-1.685	-0.001	-0.003	-0.106	0.000
31	A	31	ALA	0	0.010	0.015	6.955	-4.993	-4.993	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.009	0.008	7.502	3.798	3.798	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.029	-0.043	9.653	-2.306	-2.306	0.000	0.000	0.000	0.000
34	A	34	TRP	0	0.064	0.027	12.056	0.474	0.474	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.028	-0.014	12.743	-0.756	-0.756	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.024	0.007	16.249	0.082	0.082	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.002	-0.007	19.222	0.704	0.704	0.000	0.000	0.000	0.000
38	A	38	TYR	0	0.007	0.018	21.036	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.006	-0.024	24.785	0.142	0.142	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.009	0.015	26.166	-0.337	-0.337	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.854	-0.907	24.146	11.771	11.771	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.007	0.015	20.909	0.287	0.287	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.026	-0.026	16.118	-0.233	-0.233	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.010	0.012	18.551	0.070	0.070	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.014	-0.014	15.694	0.435	0.435	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.012	0.017	17.327	-0.812	-0.812	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.042	-0.034	16.027	-0.725	-0.725	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.916	0.962	12.184	-21.392	-21.392	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.018	0.033	13.665	-1.258	-1.258	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.160	-0.113	12.810	1.849	1.849	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.937	0.962	12.946	-15.596	-15.596	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.767	-0.907	14.513	19.268	19.268	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.777	0.859	15.510	-18.338	-18.338	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.837	-0.877	16.711	17.581	17.581	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.871	0.901	17.155	-11.811	-11.811	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.000	0.021	17.790	-0.471	-0.471	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.003	-0.021	18.778	-0.492	-0.492	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.019	-0.013	21.530	-0.322	-0.322	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.887	0.939	22.623	-12.694	-12.694	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.031	0.022	26.014	-0.231	-0.231	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.008	0.006	21.051	0.023	0.023	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.814	-0.906	20.377	12.640	12.640	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.019	0.017	15.954	0.041	0.041	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.025	-0.010	17.459	-0.168	-0.168	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.056	-0.028	9.691	0.889	0.889	0.000	0.000	0.000	0.000
66	A	66	ASN	0	0.021	0.020	13.792	-0.421	-0.421	0.000	0.000	0.000	0.000
67	A	67	LYS	1	1.007	0.993	10.726	-25.617	-25.617	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.875	-0.923	13.075	18.755	18.755	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.021	-0.008	14.832	0.041	0.041	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.036	-0.012	9.203	-0.590	-0.590	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.001	0.004	10.396	0.791	0.791	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.005	-0.031	11.233	0.082	0.082	0.000	0.000	0.000	0.000
73	A	73	HIS	0	0.039	0.027	13.123	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.019	0.012	16.271	-0.330	-0.330	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.021	-0.030	18.420	-0.411	-0.411	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.827	0.901	22.142	-11.006	-11.006	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.009	0.001	25.310	-0.105	-0.105	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.039	0.018	28.685	-0.189	-0.189	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.083	-0.034	26.608	0.092	0.092	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.070	0.033	29.249	-0.409	-0.409	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.782	-0.911	30.003	9.576	9.576	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.038	-0.019	29.800	0.156	0.156	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.874	-0.916	25.923	11.361	11.361	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.006	0.002	25.445	0.630	0.630	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.026	-0.011	23.065	-0.070	-0.070	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.019	0.004	18.279	-0.049	-0.049	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.034	-0.023	17.610	0.451	0.451	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.018	-0.010	12.855	0.357	0.357	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.028	-0.009	8.121	0.736	0.736	0.000	0.000	0.000	0.000
90	A	91	LEU	0	0.008	0.011	2.551	-2.763	-1.176	0.761	-0.929	-1.419	0.007
91	A	92	SER	0	-0.026	-0.004	6.099	2.630	2.630	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.085	0.027	4.473	-3.787	-3.774	-0.001	-0.020	0.008	0.000
93	A	96	GLY	0	0.029	0.016	3.126	-1.425	0.113	0.163	-0.682	-1.018	0.005
94	A	97	ASN	0	-0.041	-0.033	3.738	-6.367	-5.914	0.037	-0.247	-0.243	0.003
95	A	98	ASN	0	-0.007	-0.006	7.039	-3.919	-3.919	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.935	1.002	4.229	-58.846	-58.739	-0.001	-0.009	-0.098	0.000
97	A	100	LEU	0	-0.034	-0.016	6.563	5.054	5.054	0.000	0.000	0.000	0.000
98	A	101	THR	0	-0.011	0.002	2.847	-3.812	-3.176	0.068	-0.232	-0.473	0.001
99	A	102	PHE	0	0.012	-0.005	5.959	-0.916	-0.916	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.030	0.027	8.682	1.282	1.282	0.000	0.000	0.000	0.000
101	A	104	ALA	0	-0.006	-0.023	10.394	-0.623	-0.623	0.000	0.000	0.000	0.000
102	A	105	GLY	0	0.006	0.004	13.852	-0.761	-0.761	0.000	0.000	0.000	0.000
103	A	106	THR	0	-0.058	-0.034	15.929	-0.138	-0.138	0.000	0.000	0.000	0.000
104	A	107	LYS	1	0.898	0.945	18.869	-11.214	-11.214	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.010	-0.008	22.362	-0.242	-0.242	0.000	0.000	0.000	0.000
106	A	109	THR	0	-0.041	-0.033	24.186	-0.170	-0.170	0.000	0.000	0.000	0.000
107	A	110	ILE	0	0.015	0.018	27.447	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	111	LYS	1	0.919	0.957	30.366	-8.711	-8.711	0.000	0.000	0.000	0.000
109	A	112	PRO	0	-0.019	0.002	34.135	-0.197	-0.197	0.000	0.000	0.000	0.000

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