FMO DATABASE

FMODB ID: QYKZY

Calculation Name: 1ACX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ACX

Chain ID: A

ChEMBL ID:

UniProt ID: P01551

Base Structure: X-ray

Registration Date: 2023-06-22

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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-632027.440335
FMO2-HF: Nuclear repulsion	595161.803735
FMO2-HF: Total energy	-36865.6366
FMO2-MP2: Total energy	-36971.464523

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:ALA)

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

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.
-4.09	-2.033	0.484	-1.256	-1.284	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.004

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	ALA	0	-0.039	-0.021	3.804	-2.057	-0.350	-0.007	-0.985	-0.715	0.005
4	A	4	PHE	0	0.009	-0.005	6.042	0.567	0.567	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.039	-0.017	9.782	0.090	0.090	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.025	-0.008	12.321	0.037	0.037	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.016	0.001	16.086	0.050	0.050	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.091	-0.055	18.485	0.018	0.018	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.082	0.018	18.147	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.038	0.023	20.240	0.024	0.024	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.026	-0.007	23.172	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.004	0.015	24.517	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.029	-0.029	26.600	0.019	0.019	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.807	-0.906	29.552	-0.169	-0.169	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.032	0.036	29.022	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.000	0.002	26.025	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.009	-0.010	25.555	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.026	-0.015	19.672	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.005	0.001	18.792	0.016	0.016	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.028	-0.003	16.005	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.031	-0.014	12.741	0.022	0.022	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.183	0.012	9.127	-0.120	-0.120	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.708	1.644	6.986	0.531	0.531	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.070	-0.013	2.465	-1.539	-1.194	0.492	-0.261	-0.576	-0.001
25	A	25	ALA	0	0.039	-0.007	4.599	-0.194	-0.189	-0.001	-0.010	0.007	0.000
26	A	26	GLY	0	0.052	0.034	7.017	0.194	0.194	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.927	-0.930	10.511	-0.200	-0.200	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.002	-0.005	13.844	-0.029	-0.029	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.071	-0.050	10.017	-0.078	-0.078	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.028	-0.017	15.575	0.050	0.050	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.006	0.045	16.720	-0.061	-0.061	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.054	0.005	18.687	0.050	0.050	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.034	-0.032	20.156	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.023	-0.030	21.341	0.015	0.015	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.060	0.013	22.751	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.001	0.008	22.340	0.015	0.015	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.042	0.011	24.907	0.012	0.012	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.010	-0.002	28.704	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.047	-0.009	27.805	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.095	-0.044	27.020	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.841	-0.927	22.304	-0.231	-0.231	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.038	0.003	25.155	0.004	0.004	0.000	0.000	0.000	0.000
43	A	44	ASN	0	0.062	0.023	25.754	0.028	0.028	0.000	0.000	0.000	0.000
44	A	45	PRO	0	-0.031	0.027	26.867	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.027	-0.071	28.207	0.007	0.007	0.000	0.000	0.000	0.000
46	A	47	THR	0	0.355	0.556	24.211	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.400	-0.512	23.253	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	49	THR	0	0.008	-0.017	22.192	0.024	0.024	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.040	-0.025	20.025	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.004	0.003	13.317	0.012	0.012	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.039	0.002	15.891	0.005	0.005	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.086	-0.003	10.821	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.754	-0.857	13.534	-0.452	-0.452	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.059	-0.041	12.687	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.096	-0.050	10.332	0.023	0.023	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.034	-0.037	9.053	-0.091	-0.091	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-1.594	-1.536	10.193	-0.272	-0.272	0.000	0.000	0.000	0.000
58	A	59	ALA	0	1.068	0.218	10.885	0.117	0.117	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.245	-0.309	14.282	-0.102	-0.102	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.020	0.005	16.162	0.069	0.069	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.013	-0.011	19.768	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	63	PHE	0	0.022	0.016	21.023	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.019	0.003	22.980	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.006	0.004	23.763	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.860	0.930	25.832	0.182	0.182	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.965	0.962	28.102	0.152	0.152	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.020	0.007	30.175	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.073	-0.043	26.271	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.007	0.005	32.117	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.096	0.018	30.196	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.012	-0.038	29.282	0.013	0.013	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.048	0.055	26.747	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.008	-0.013	23.195	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.088	-0.022	25.912	0.009	0.009	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.075	0.030	28.805	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.065	-0.023	31.238	0.008	0.008	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.006	-0.016	32.076	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.035	-0.005	29.964	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.003	-0.001	33.093	0.009	0.009	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.047	0.010	32.895	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.017	0.003	27.826	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.816	-0.925	31.108	-0.145	-0.145	0.000	0.000	0.000	0.000
83	A	83	CYS	0	-0.088	-0.015	23.221	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.070	-0.037	27.853	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.077	-0.053	30.480	0.010	0.010	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.888	-0.939	27.760	-0.142	-0.142	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.010	-0.011	22.809	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.044	-0.027	18.104	-0.042	-0.042	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.012	0.028	17.363	0.038	0.038	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.056	0.012	14.934	-0.083	-0.083	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.012	-0.054	13.704	0.057	0.057	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.059	0.048	12.832	-0.118	-0.118	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.035	-0.033	13.220	0.050	0.050	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.023	-0.004	15.072	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.016	0.011	12.190	0.054	0.054	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.013	-0.018	6.595	0.031	0.031	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.028	-0.025	10.508	-0.048	-0.048	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.066	0.034	7.763	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.020	0.003	9.342	-0.194	-0.194	0.000	0.000	0.000	0.000
100	A	101	HIS	0	0.038	0.014	10.959	-0.057	-0.057	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.022	-0.004	12.906	-0.062	-0.062	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.028	0.022	15.357	0.049	0.049	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.098	-0.034	18.795	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.038	0.010	20.835	0.007	0.007	0.000	0.000	0.000	0.000
105	A	106	PHE	0	0.045	0.052	24.427	-0.003	-0.003	0.000	0.000	0.000	0.000

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