FMO DATABASE

FMODB ID: R5Q48

Calculation Name: 1AHS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AHS

Chain ID: A

ChEMBL ID:

UniProt ID: P36325

Base Structure: X-ray

Registration Date: 2023-03-13

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	126
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-991106.33208
FMO2-HF: Nuclear repulsion	943951.650534
FMO2-HF: Total energy	-47154.681547
FMO2-MP2: Total energy	-47292.045119

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:126:THR)

Summations of interaction energy for fragment #1(A:126:THR)

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.
-5.959	-1.303	0.547	-1.997	-3.206	0.008

Interaction energy analysis for fragmet #1(A:126:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.002

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

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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	128	PRO	0	-0.024	-0.011	3.384	1.914	4.929	0.170	-1.448	-1.736	0.007
4	A	129	TYR	0	-0.025	-0.014	5.171	-0.165	-0.050	-0.001	-0.005	-0.108	0.000
5	A	130	ALA	0	-0.016	0.019	3.174	-0.946	-0.270	0.088	-0.279	-0.486	0.002
6	A	131	GLY	0	0.007	-0.011	5.292	-0.618	-0.618	0.000	0.000	0.000	0.000
7	A	132	ALA	0	-0.045	-0.009	7.533	-0.401	-0.401	0.000	0.000	0.000	0.000
8	A	133	VAL	0	-0.034	-0.036	10.482	0.162	0.162	0.000	0.000	0.000	0.000
9	A	134	GLU	-1	-0.974	-0.972	13.310	0.242	0.242	0.000	0.000	0.000	0.000
10	A	135	VAL	0	-0.021	-0.003	12.206	0.003	0.003	0.000	0.000	0.000	0.000
11	A	136	GLN	0	0.020	0.016	15.230	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	137	GLN	0	0.014	0.010	17.552	0.002	0.002	0.000	0.000	0.000	0.000
13	A	138	SER	0	-0.057	-0.056	17.699	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	139	GLY	0	0.037	0.009	19.576	0.001	0.001	0.000	0.000	0.000	0.000
15	A	140	ARG	1	0.879	0.939	22.847	-0.108	-0.108	0.000	0.000	0.000	0.000
16	A	141	TYR	0	-0.061	-0.057	24.446	0.003	0.003	0.000	0.000	0.000	0.000
17	A	142	TYR	0	0.034	-0.017	23.414	0.009	0.009	0.000	0.000	0.000	0.000
18	A	143	VAL	0	-0.006	0.005	25.167	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	144	PRO	0	-0.028	0.003	26.316	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	145	GLN	0	0.023	0.004	28.308	0.003	0.003	0.000	0.000	0.000	0.000
21	A	146	GLY	0	-0.015	0.003	28.394	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	147	ARG	1	0.979	0.965	29.799	0.038	0.038	0.000	0.000	0.000	0.000
23	A	148	THR	0	-0.007	0.000	25.241	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	149	ARG	1	0.949	0.972	20.110	-0.095	-0.095	0.000	0.000	0.000	0.000
25	A	150	GLY	0	0.012	0.014	19.422	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	151	GLY	0	-0.006	0.006	16.927	0.018	0.018	0.000	0.000	0.000	0.000
27	A	152	TYR	0	-0.036	-0.036	11.903	0.005	0.005	0.000	0.000	0.000	0.000
28	A	153	ILE	0	-0.035	-0.016	13.379	0.035	0.035	0.000	0.000	0.000	0.000
29	A	154	ASN	0	0.017	-0.011	9.547	0.008	0.008	0.000	0.000	0.000	0.000
30	A	155	SER	0	0.051	0.014	4.893	-0.333	-0.333	0.000	0.000	0.000	0.000
31	A	156	ASN	0	0.021	0.028	5.962	-0.455	-0.455	0.000	0.000	0.000	0.000
32	A	157	ILE	0	0.005	0.016	8.791	-0.136	-0.136	0.000	0.000	0.000	0.000
33	A	158	ALA	0	0.037	0.034	12.290	0.152	0.152	0.000	0.000	0.000	0.000
34	A	159	GLU	-1	-0.758	-0.855	14.750	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	160	VAL	0	0.003	-0.013	18.521	0.018	0.018	0.000	0.000	0.000	0.000
36	A	161	CYS	0	-0.058	0.006	21.388	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	162	MET	0	-0.028	-0.005	24.776	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	163	ASP	-1	-0.782	-0.883	27.876	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	164	ALA	0	-0.048	-0.014	31.519	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	165	GLY	0	0.008	0.018	34.219	0.002	0.002	0.000	0.000	0.000	0.000
41	A	166	ALA	0	-0.067	-0.026	30.037	0.003	0.003	0.000	0.000	0.000	0.000
42	A	167	ALA	0	0.042	-0.002	28.682	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	168	GLY	0	-0.031	-0.013	25.696	0.014	0.014	0.000	0.000	0.000	0.000
44	A	169	GLN	0	-0.038	-0.015	22.428	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	170	VAL	0	0.024	-0.009	18.294	0.020	0.020	0.000	0.000	0.000	0.000
46	A	171	ASN	0	0.056	0.023	17.531	0.007	0.007	0.000	0.000	0.000	0.000
47	A	172	ALA	0	0.005	-0.007	16.183	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	173	LEU	0	-0.042	0.012	14.868	0.009	0.009	0.000	0.000	0.000	0.000
49	A	174	LEU	0	0.046	0.025	12.850	0.017	0.017	0.000	0.000	0.000	0.000
50	A	175	ALA	0	0.015	0.010	11.895	-0.132	-0.132	0.000	0.000	0.000	0.000
51	A	176	PRO	0	0.040	0.034	8.062	0.106	0.106	0.000	0.000	0.000	0.000
52	A	177	ARG	1	0.942	0.956	9.005	0.253	0.253	0.000	0.000	0.000	0.000
53	A	178	ARG	1	0.968	0.960	10.386	0.180	0.180	0.000	0.000	0.000	0.000
54	A	179	GLY	0	-0.016	-0.005	12.108	0.075	0.075	0.000	0.000	0.000	0.000
55	A	180	ASP	-1	-0.856	-0.891	5.257	-3.460	-3.460	0.000	0.000	0.000	0.000
56	A	181	ALA	0	-0.018	-0.018	7.998	-0.207	-0.207	0.000	0.000	0.000	0.000
57	A	182	VAL	0	-0.011	-0.002	8.916	0.164	0.164	0.000	0.000	0.000	0.000
58	A	183	MET	0	-0.058	-0.019	10.490	0.230	0.230	0.000	0.000	0.000	0.000
59	A	184	ILE	0	-0.010	-0.003	9.160	-0.228	-0.228	0.000	0.000	0.000	0.000
60	A	185	TYR	0	0.044	0.025	10.910	0.163	0.163	0.000	0.000	0.000	0.000
61	A	186	PHE	0	-0.019	-0.016	11.806	-0.104	-0.104	0.000	0.000	0.000	0.000
62	A	187	VAL	0	0.030	0.021	13.956	0.051	0.051	0.000	0.000	0.000	0.000
63	A	188	TRP	0	0.009	-0.017	16.639	0.014	0.014	0.000	0.000	0.000	0.000
64	A	189	ARG	1	0.877	0.905	16.805	0.315	0.315	0.000	0.000	0.000	0.000
65	A	190	PRO	0	0.000	0.022	22.080	0.009	0.009	0.000	0.000	0.000	0.000
66	A	191	LEU	0	0.013	0.021	21.084	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	192	ARG	1	0.879	0.925	25.072	0.057	0.057	0.000	0.000	0.000	0.000
68	A	193	ILE	0	0.013	-0.005	27.102	0.004	0.004	0.000	0.000	0.000	0.000
69	A	194	PHE	0	-0.038	-0.013	25.709	0.000	0.000	0.000	0.000	0.000	0.000
70	A	195	CYS	0	-0.034	-0.007	26.620	0.005	0.005	0.000	0.000	0.000	0.000
71	A	196	ASP	-1	-0.769	-0.891	28.443	0.034	0.034	0.000	0.000	0.000	0.000
72	A	197	PRO	0	0.008	-0.015	29.703	0.008	0.008	0.000	0.000	0.000	0.000
73	A	198	GLN	0	-0.075	-0.040	30.759	0.012	0.012	0.000	0.000	0.000	0.000
74	A	199	GLY	0	-0.055	-0.024	30.743	0.003	0.003	0.000	0.000	0.000	0.000
75	A	200	ALA	0	0.006	0.029	31.827	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	201	SER	0	0.005	-0.010	31.391	0.000	0.000	0.000	0.000	0.000	0.000
77	A	202	LEU	0	-0.026	-0.007	30.892	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	203	GLU	-1	-0.827	-0.904	30.660	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	204	SER	0	-0.021	-0.019	27.571	0.001	0.001	0.000	0.000	0.000	0.000
80	A	205	ALA	0	-0.042	-0.016	30.228	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	206	PRO	0	-0.013	-0.008	31.482	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	207	GLY	0	0.017	-0.013	32.387	0.004	0.004	0.000	0.000	0.000	0.000
83	A	208	THR	0	-0.020	0.006	27.109	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	209	PHE	0	-0.023	-0.006	27.036	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	210	VAL	0	0.039	0.011	20.911	0.007	0.007	0.000	0.000	0.000	0.000
86	A	211	THR	0	-0.033	-0.014	24.388	0.006	0.006	0.000	0.000	0.000	0.000
87	A	212	VAL	0	0.000	-0.008	19.331	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	213	ASP	-1	-0.864	-0.945	22.285	-0.296	-0.296	0.000	0.000	0.000	0.000
89	A	214	GLY	0	-0.037	-0.014	24.132	0.008	0.008	0.000	0.000	0.000	0.000
90	A	215	VAL	0	-0.002	0.010	24.870	0.019	0.019	0.000	0.000	0.000	0.000
91	A	216	ASN	0	-0.061	-0.033	25.354	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	217	VAL	0	0.034	0.022	20.949	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	218	ALA	0	0.053	0.033	24.395	0.017	0.017	0.000	0.000	0.000	0.000
94	A	219	ALA	0	-0.017	-0.015	23.030	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	220	GLY	0	-0.044	-0.020	21.306	0.013	0.013	0.000	0.000	0.000	0.000
96	A	221	ASP	-1	-0.883	-0.925	21.455	-0.296	-0.296	0.000	0.000	0.000	0.000
97	A	222	VAL	0	-0.062	-0.043	16.103	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	223	VAL	0	-0.009	0.002	17.083	0.031	0.031	0.000	0.000	0.000	0.000
99	A	224	ALA	0	-0.013	0.006	15.584	-0.079	-0.079	0.000	0.000	0.000	0.000
100	A	225	TRP	0	-0.016	-0.016	13.244	0.053	0.053	0.000	0.000	0.000	0.000
101	A	226	ASN	0	0.045	0.012	14.425	-0.095	-0.095	0.000	0.000	0.000	0.000
102	A	227	THR	0	-0.012	-0.012	12.596	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	228	ILE	0	-0.043	-0.019	15.140	0.043	0.043	0.000	0.000	0.000	0.000
104	A	229	ALA	0	0.019	0.023	18.697	0.042	0.042	0.000	0.000	0.000	0.000
105	A	230	PRO	0	-0.011	0.017	20.076	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	231	VAL	0	0.029	0.014	17.900	0.000	0.000	0.000	0.000	0.000	0.000
107	A	232	ASN	0	-0.056	-0.029	21.295	0.023	0.023	0.000	0.000	0.000	0.000
108	A	233	VAL	0	0.045	0.018	21.735	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	234	GLY	0	0.028	0.005	24.890	0.014	0.014	0.000	0.000	0.000	0.000
110	A	235	ASN	0	-0.025	-0.033	28.376	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	236	PRO	0	0.006	0.003	30.491	0.009	0.009	0.000	0.000	0.000	0.000
112	A	237	GLY	0	0.008	0.018	33.469	0.006	0.006	0.000	0.000	0.000	0.000
113	A	238	ALA	0	0.045	0.003	35.289	0.002	0.002	0.000	0.000	0.000	0.000
114	A	239	ARG	1	0.864	0.933	33.707	0.049	0.049	0.000	0.000	0.000	0.000
115	A	240	ARG	1	0.950	0.985	30.475	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	241	SER	0	0.006	-0.012	27.856	0.000	0.000	0.000	0.000	0.000	0.000
117	A	242	ILE	0	-0.019	0.007	22.307	0.006	0.006	0.000	0.000	0.000	0.000
118	A	243	LEU	0	0.001	0.005	21.653	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	244	GLN	0	-0.052	-0.038	16.954	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	245	PHE	0	0.007	0.010	15.023	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	246	GLU	-1	-0.835	-0.904	12.624	-0.392	-0.392	0.000	0.000	0.000	0.000
122	A	247	VAL	0	-0.008	-0.017	8.056	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	248	LEU	0	-0.033	-0.013	9.746	-0.119	-0.119	0.000	0.000	0.000	0.000
124	A	249	TRP	0	0.026	0.007	7.985	-0.395	-0.395	0.000	0.000	0.000	0.000
125	A	250	TYR	0	-0.082	-0.067	2.563	-0.915	-0.065	0.290	-0.265	-0.876	-0.001
126	A	251	THR	0	0.024	0.027	6.353	-0.228	-0.228	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:126:THR)