FMO DATABASE

FMODB ID: K9KJ3

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	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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-630178.641272
FMO2-HF: Nuclear repulsion	593307.106277
FMO2-HF: Total energy	-36871.534996
FMO2-MP2: Total energy	-36976.764266

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.
-3.254	-1.764	0.135	-0.817	-0.807	0.002

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 : 0.009 / q_NPA : 0.003

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	-0.009	-0.005	3.910	-0.835	0.286	-0.006	-0.601	-0.514	0.003
4	A	4	PHE	0	0.036	0.007	6.265	0.533	0.533	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.047	-0.029	10.026	0.092	0.092	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.003	-0.005	12.651	0.041	0.041	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.023	0.005	16.432	0.031	0.031	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.065	-0.053	19.101	0.008	0.008	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.055	0.060	18.066	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.010	-0.015	20.227	0.014	0.014	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.011	0.000	22.933	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.019	0.006	24.664	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.004	-0.016	26.653	0.016	0.016	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.781	-0.906	30.285	-0.163	-0.163	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.003	0.030	28.991	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.009	0.004	25.951	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.022	-0.010	26.104	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.003	0.026	20.110	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.005	-0.001	19.436	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.030	-0.019	16.665	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.012	-0.024	13.353	0.014	0.014	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.007	0.003	9.467	-0.067	-0.067	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.005	0.009	6.668	0.257	0.257	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.000	-0.003	2.850	-1.198	-0.799	0.142	-0.209	-0.332	-0.001
25	A	25	ALA	0	0.021	0.010	4.870	-0.335	-0.365	-0.001	-0.007	0.039	0.000
26	A	26	GLY	0	0.033	0.004	7.610	0.206	0.206	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.893	-0.906	10.997	-0.352	-0.352	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.012	-0.017	14.580	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.019	-0.013	10.502	-0.110	-0.110	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.011	-0.007	16.374	0.060	0.060	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.010	0.002	17.144	-0.071	-0.071	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.041	0.012	19.052	0.055	0.055	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.001	0.010	20.158	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.045	-0.018	21.425	0.011	0.011	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.096	0.039	22.744	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.006	0.018	22.416	0.014	0.014	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.037	0.008	25.028	0.012	0.012	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.015	-0.014	28.891	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.025	-0.003	27.990	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.041	-0.028	26.726	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.873	-0.941	22.077	-0.264	-0.264	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.002	0.003	24.946	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	ASN	0	0.025	-0.001	25.799	0.031	0.031	0.000	0.000	0.000	0.000
44	A	45	PRO	0	-0.032	-0.006	26.986	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.037	-0.025	28.501	0.010	0.010	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.032	-0.028	25.169	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.019	0.007	23.549	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	49	THR	0	0.003	0.006	22.467	0.024	0.024	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.024	-0.013	20.722	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	51	PHE	0	-0.017	-0.009	14.120	0.026	0.026	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.022	0.005	16.970	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.056	-0.024	11.269	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.765	-0.864	13.342	-0.513	-0.513	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.024	-0.029	13.017	-0.040	-0.040	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.115	-0.056	10.291	0.045	0.045	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.001	0.003	8.701	-0.139	-0.139	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.012	-0.018	9.329	-0.273	-0.273	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.015	0.000	11.650	0.060	0.060	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.017	0.002	14.843	-0.068	-0.068	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.026	-0.006	16.707	0.071	0.071	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.025	-0.017	20.113	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	63	PHE	0	0.027	0.013	21.361	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.023	-0.008	23.340	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.003	0.023	23.807	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.840	0.895	25.780	0.184	0.184	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.914	0.968	27.882	0.150	0.150	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.009	-0.027	29.967	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.105	-0.056	26.406	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.009	0.001	32.250	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.037	0.020	30.030	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.052	-0.047	29.528	0.015	0.015	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.013	0.024	27.208	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.042	0.009	23.177	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.051	-0.021	25.778	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.004	0.009	28.704	0.012	0.012	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.009	0.004	31.016	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.003	-0.013	31.835	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.002	0.004	30.172	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.015	0.006	33.616	0.009	0.009	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.065	-0.024	33.500	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.011	0.019	27.990	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.796	-0.908	31.244	-0.143	-0.143	0.000	0.000	0.000	0.000
83	A	83	CYS	0	-0.086	-0.041	22.748	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.076	-0.034	27.963	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.063	-0.044	30.334	0.011	0.011	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.831	-0.904	27.658	-0.150	-0.150	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.009	-0.002	23.057	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.040	-0.016	18.099	-0.042	-0.042	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.009	0.009	17.086	0.031	0.031	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.057	0.014	15.321	-0.069	-0.069	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.010	-0.017	14.033	0.076	0.076	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.029	0.034	12.887	-0.143	-0.143	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.038	-0.044	13.533	0.051	0.051	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.010	0.001	14.926	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.021	0.012	12.759	0.057	0.057	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.021	-0.028	6.992	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	98	ASN	0	0.029	0.003	11.006	0.013	0.013	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.004	0.027	7.646	0.038	0.038	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.017	-0.002	8.470	-0.324	-0.324	0.000	0.000	0.000	0.000
100	A	101	HIS	0	-0.027	-0.022	10.959	0.023	0.023	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.007	0.007	13.098	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.037	0.014	15.304	0.046	0.046	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.059	-0.029	18.321	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.010	0.010	21.045	0.014	0.014	0.000	0.000	0.000	0.000
105	A	106	PHE	0	0.051	0.025	24.532	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:1:ALA)