FMO DATABASE

FMODB ID: 3912L

Calculation Name: 3SIR-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SIR

Chain ID: C

ChEMBL ID:

UniProt ID: O01382

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	162
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1717131.462815
FMO2-HF: Nuclear repulsion	1650149.115054
FMO2-HF: Total energy	-66982.347761
FMO2-MP2: Total energy	-67171.60275

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(C:10:ALA)

Summations of interaction energy for fragment #1(C:10: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.
-3.155	1.813	0.987	-2.681	-3.274	0.003

Interaction energy analysis for fragmet #1(C:10:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.009

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	C	12	GLU	-1	-0.849	-0.909	2.714	-2.895	0.630	0.095	-1.862	-1.759	0.005
4	C	13	TYR	0	-0.031	-0.037	3.579	0.081	0.556	0.029	-0.213	-0.290	-0.001
5	C	14	ASN	0	-0.011	-0.015	6.178	0.020	0.020	0.000	0.000	0.000	0.000
6	C	15	MET	0	-0.055	-0.011	7.248	-0.013	-0.013	0.000	0.000	0.000	0.000
7	C	16	ARG	1	0.950	0.963	10.459	-0.238	-0.238	0.000	0.000	0.000	0.000
8	C	17	HIS	0	-0.062	-0.019	9.967	0.119	0.119	0.000	0.000	0.000	0.000
9	C	18	LYS	1	0.875	0.938	13.949	-0.180	-0.180	0.000	0.000	0.000	0.000
10	C	19	ASN	0	-0.011	-0.016	17.577	-0.011	-0.011	0.000	0.000	0.000	0.000
11	C	20	ARG	1	0.883	0.949	14.781	0.054	0.054	0.000	0.000	0.000	0.000
12	C	21	GLY	0	0.062	0.012	16.712	-0.006	-0.006	0.000	0.000	0.000	0.000
13	C	22	MET	0	-0.038	-0.011	19.163	-0.012	-0.012	0.000	0.000	0.000	0.000
14	C	23	ALA	0	0.018	0.009	20.950	-0.014	-0.014	0.000	0.000	0.000	0.000
15	C	24	LEU	0	-0.034	-0.005	23.373	0.006	0.006	0.000	0.000	0.000	0.000
16	C	25	ILE	0	0.010	0.007	26.283	-0.010	-0.010	0.000	0.000	0.000	0.000
17	C	26	PHE	0	0.034	0.016	27.178	0.009	0.009	0.000	0.000	0.000	0.000
18	C	27	ASN	0	-0.006	-0.017	31.312	-0.008	-0.008	0.000	0.000	0.000	0.000
19	C	28	HIS	0	-0.009	0.004	34.426	0.004	0.004	0.000	0.000	0.000	0.000
20	C	43	ASN	0	0.009	-0.023	36.733	0.000	0.000	0.000	0.000	0.000	0.000
21	C	44	VAL	0	0.126	0.053	36.222	0.001	0.001	0.000	0.000	0.000	0.000
22	C	45	ASP	-1	-0.805	-0.904	32.682	-0.080	-0.080	0.000	0.000	0.000	0.000
23	C	46	CYS	0	0.014	0.026	31.692	-0.001	-0.001	0.000	0.000	0.000	0.000
24	C	47	GLU	-1	-0.911	-0.919	32.082	-0.041	-0.041	0.000	0.000	0.000	0.000
25	C	48	ASN	0	-0.043	-0.014	31.488	0.002	0.002	0.000	0.000	0.000	0.000
26	C	49	LEU	0	0.079	0.030	25.556	-0.002	-0.002	0.000	0.000	0.000	0.000
27	C	50	THR	0	0.004	-0.023	27.276	0.000	0.000	0.000	0.000	0.000	0.000
28	C	51	ARG	1	0.893	0.935	27.884	0.056	0.056	0.000	0.000	0.000	0.000
29	C	52	VAL	0	0.027	0.020	24.335	0.003	0.003	0.000	0.000	0.000	0.000
30	C	53	LEU	0	0.015	-0.005	22.007	-0.004	-0.004	0.000	0.000	0.000	0.000
31	C	54	LYS	1	0.947	0.971	23.322	0.029	0.029	0.000	0.000	0.000	0.000
32	C	55	GLN	0	-0.055	-0.018	24.960	0.010	0.010	0.000	0.000	0.000	0.000
33	C	56	LEU	0	-0.053	-0.015	19.154	-0.003	-0.003	0.000	0.000	0.000	0.000
34	C	57	ASP	-1	-0.809	-0.881	19.803	-0.041	-0.041	0.000	0.000	0.000	0.000
35	C	58	PHE	0	-0.018	-0.017	17.658	0.009	0.009	0.000	0.000	0.000	0.000
36	C	59	GLU	-1	-0.936	-0.966	21.939	0.009	0.009	0.000	0.000	0.000	0.000
37	C	60	VAL	0	-0.072	-0.029	24.663	-0.002	-0.002	0.000	0.000	0.000	0.000
38	C	61	THR	0	-0.003	0.002	26.722	0.004	0.004	0.000	0.000	0.000	0.000
39	C	62	VAL	0	0.009	-0.002	29.011	-0.005	-0.005	0.000	0.000	0.000	0.000
40	C	63	TYR	0	-0.027	-0.025	28.907	0.006	0.006	0.000	0.000	0.000	0.000
41	C	64	LYS	1	0.889	0.921	33.621	0.031	0.031	0.000	0.000	0.000	0.000
42	C	65	ASP	-1	-0.804	-0.884	36.662	-0.022	-0.022	0.000	0.000	0.000	0.000
43	C	66	CYS	0	-0.032	-0.024	37.763	-0.004	-0.004	0.000	0.000	0.000	0.000
44	C	67	ARG	1	0.928	0.962	38.916	0.018	0.018	0.000	0.000	0.000	0.000
45	C	68	TYR	0	0.117	0.038	35.241	0.002	0.002	0.000	0.000	0.000	0.000
46	C	69	LYS	1	0.910	0.958	34.166	0.027	0.027	0.000	0.000	0.000	0.000
47	C	70	ASP	-1	-0.771	-0.872	34.297	-0.019	-0.019	0.000	0.000	0.000	0.000
48	C	71	ILE	0	-0.004	0.019	30.082	0.002	0.002	0.000	0.000	0.000	0.000
49	C	72	LEU	0	-0.038	-0.018	29.646	-0.001	-0.001	0.000	0.000	0.000	0.000
50	C	73	ARG	1	0.907	0.935	29.487	0.017	0.017	0.000	0.000	0.000	0.000
51	C	74	THR	0	-0.044	-0.028	29.377	0.006	0.006	0.000	0.000	0.000	0.000
52	C	75	ILE	0	-0.045	-0.016	24.745	0.002	0.002	0.000	0.000	0.000	0.000
53	C	76	GLU	-1	-0.896	-0.949	25.555	-0.004	-0.004	0.000	0.000	0.000	0.000
54	C	77	TYR	0	0.028	0.013	26.383	0.007	0.007	0.000	0.000	0.000	0.000
55	C	78	SER	0	-0.047	0.003	24.086	0.006	0.006	0.000	0.000	0.000	0.000
56	C	79	ALA	0	-0.014	-0.014	21.867	0.011	0.011	0.000	0.000	0.000	0.000
57	C	80	SER	0	-0.011	-0.024	22.534	0.013	0.013	0.000	0.000	0.000	0.000
58	C	81	GLN	0	-0.050	-0.018	23.082	0.004	0.004	0.000	0.000	0.000	0.000
59	C	82	ASN	0	0.039	0.028	19.594	0.015	0.015	0.000	0.000	0.000	0.000
60	C	83	HIS	1	0.925	0.951	17.032	-0.057	-0.057	0.000	0.000	0.000	0.000
61	C	84	SER	0	0.024	-0.001	15.560	0.014	0.014	0.000	0.000	0.000	0.000
62	C	85	ASP	-1	-0.869	-0.922	14.898	0.229	0.229	0.000	0.000	0.000	0.000
63	C	86	SER	0	-0.071	-0.045	16.118	-0.024	-0.024	0.000	0.000	0.000	0.000
64	C	87	ASP	-1	-0.747	-0.850	12.654	0.098	0.098	0.000	0.000	0.000	0.000
65	C	88	CYS	0	-0.097	-0.051	12.150	-0.037	-0.037	0.000	0.000	0.000	0.000
66	C	89	ILE	0	-0.010	0.002	14.535	0.032	0.032	0.000	0.000	0.000	0.000
67	C	90	LEU	0	-0.013	0.010	17.841	-0.030	-0.030	0.000	0.000	0.000	0.000
68	C	91	VAL	0	0.015	0.011	20.255	0.020	0.020	0.000	0.000	0.000	0.000
69	C	92	ALA	0	0.014	0.002	23.320	-0.018	-0.018	0.000	0.000	0.000	0.000
70	C	93	ILE	0	-0.036	-0.014	26.023	0.012	0.012	0.000	0.000	0.000	0.000
71	C	94	LEU	0	-0.004	0.002	29.048	-0.005	-0.005	0.000	0.000	0.000	0.000
72	C	95	SER	0	0.022	0.006	32.032	0.008	0.008	0.000	0.000	0.000	0.000
73	C	113	ASN	0	0.068	0.018	27.566	-0.008	-0.008	0.000	0.000	0.000	0.000
74	C	114	ILE	0	0.013	0.013	25.803	0.005	0.005	0.000	0.000	0.000	0.000
75	C	115	TRP	0	0.049	0.024	21.432	0.002	0.002	0.000	0.000	0.000	0.000
76	C	116	SER	0	-0.057	-0.031	21.491	0.004	0.004	0.000	0.000	0.000	0.000
77	C	117	PHE	0	0.066	0.015	22.985	0.011	0.011	0.000	0.000	0.000	0.000
78	C	118	PHE	0	0.029	-0.003	18.463	0.011	0.011	0.000	0.000	0.000	0.000
79	C	119	THR	0	-0.044	-0.007	17.409	0.000	0.000	0.000	0.000	0.000	0.000
80	C	120	ALA	0	0.011	-0.002	14.070	0.017	0.017	0.000	0.000	0.000	0.000
81	C	121	ASN	0	-0.036	-0.014	15.848	0.049	0.049	0.000	0.000	0.000	0.000
82	C	122	HIS	0	0.032	0.019	18.995	0.021	0.021	0.000	0.000	0.000	0.000
83	C	123	CYS	0	-0.033	-0.006	18.323	0.012	0.012	0.000	0.000	0.000	0.000
84	C	124	PRO	0	0.064	0.038	15.918	0.000	0.000	0.000	0.000	0.000	0.000
85	C	125	SER	0	-0.028	-0.016	14.744	0.032	0.032	0.000	0.000	0.000	0.000
86	C	126	LEU	0	-0.044	-0.029	13.776	0.013	0.013	0.000	0.000	0.000	0.000
87	C	127	ALA	0	0.059	0.041	12.393	-0.056	-0.056	0.000	0.000	0.000	0.000
88	C	128	GLY	0	0.010	0.011	8.233	0.108	0.108	0.000	0.000	0.000	0.000
89	C	129	LYS	1	0.805	0.906	7.812	-0.219	-0.219	0.000	0.000	0.000	0.000
90	C	130	PRO	0	0.018	0.011	9.899	-0.030	-0.030	0.000	0.000	0.000	0.000
91	C	131	LYS	1	0.835	0.929	12.299	0.178	0.178	0.000	0.000	0.000	0.000
92	C	132	LEU	0	-0.006	-0.006	14.654	-0.028	-0.028	0.000	0.000	0.000	0.000
93	C	133	PHE	0	-0.009	-0.011	17.947	0.037	0.037	0.000	0.000	0.000	0.000
94	C	134	PHE	0	0.017	-0.001	20.017	-0.018	-0.018	0.000	0.000	0.000	0.000
95	C	135	ILE	0	-0.002	-0.001	24.322	0.016	0.016	0.000	0.000	0.000	0.000
96	C	136	GLN	0	0.036	0.032	27.509	-0.013	-0.013	0.000	0.000	0.000	0.000
97	C	137	ALA	0	0.034	0.013	30.643	0.009	0.009	0.000	0.000	0.000	0.000
98	C	138	CYS	0	0.020	0.018	33.028	0.001	0.001	0.000	0.000	0.000	0.000
99	C	139	GLN	0	0.013	0.013	36.016	-0.005	-0.005	0.000	0.000	0.000	0.000
100	C	168	VAL	0	-0.014	-0.021	18.058	0.002	0.002	0.000	0.000	0.000	0.000
101	C	169	HIS	0	0.032	0.019	14.693	-0.018	-0.018	0.000	0.000	0.000	0.000
102	C	170	ALA	0	0.055	0.017	10.982	-0.029	-0.029	0.000	0.000	0.000	0.000
103	C	171	ASP	-1	-0.847	-0.899	9.303	-0.406	-0.406	0.000	0.000	0.000	0.000
104	C	172	PHE	0	-0.003	0.002	12.123	0.061	0.061	0.000	0.000	0.000	0.000
105	C	173	LEU	0	0.002	-0.003	15.199	-0.064	-0.064	0.000	0.000	0.000	0.000
106	C	174	ILE	0	-0.017	-0.009	17.303	0.037	0.037	0.000	0.000	0.000	0.000
107	C	175	ALA	0	0.012	0.026	21.091	-0.012	-0.012	0.000	0.000	0.000	0.000
108	C	176	TYR	0	0.005	-0.005	23.063	0.021	0.021	0.000	0.000	0.000	0.000
109	C	177	SER	0	0.019	0.016	26.690	-0.003	-0.003	0.000	0.000	0.000	0.000
110	C	178	THR	0	-0.009	0.002	30.073	0.005	0.005	0.000	0.000	0.000	0.000
111	C	179	VAL	0	-0.011	-0.008	33.671	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	180	PRO	0	0.004	-0.002	36.227	0.003	0.003	0.000	0.000	0.000	0.000
113	C	192	SER	0	0.021	0.009	32.984	0.000	0.000	0.000	0.000	0.000	0.000
114	C	193	TRP	0	0.064	0.018	33.812	-0.002	-0.002	0.000	0.000	0.000	0.000
115	C	194	PHE	0	0.044	0.032	25.598	-0.007	-0.007	0.000	0.000	0.000	0.000
116	C	195	MET	0	0.013	0.017	28.931	-0.007	-0.007	0.000	0.000	0.000	0.000
117	C	196	GLN	0	0.023	0.007	29.639	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	197	SER	0	0.006	-0.024	29.332	0.001	0.001	0.000	0.000	0.000	0.000
119	C	198	LEU	0	-0.041	-0.017	23.174	-0.011	-0.011	0.000	0.000	0.000	0.000
120	C	199	CYS	0	-0.064	-0.026	25.282	-0.003	-0.003	0.000	0.000	0.000	0.000
121	C	200	ALA	0	0.055	0.026	26.522	-0.002	-0.002	0.000	0.000	0.000	0.000
122	C	201	GLU	-1	-0.739	-0.849	23.573	-0.174	-0.174	0.000	0.000	0.000	0.000
123	C	202	LEU	0	0.020	-0.001	20.422	-0.007	-0.007	0.000	0.000	0.000	0.000
124	C	203	ALA	0	-0.038	-0.001	22.713	0.003	0.003	0.000	0.000	0.000	0.000
125	C	204	ALA	0	-0.047	-0.005	25.159	0.011	0.011	0.000	0.000	0.000	0.000
126	C	205	ASN	0	-0.059	-0.065	21.331	0.006	0.006	0.000	0.000	0.000	0.000
127	C	206	GLY	0	0.022	0.010	19.893	-0.018	-0.018	0.000	0.000	0.000	0.000
128	C	207	LYS	1	0.784	0.865	17.509	0.055	0.055	0.000	0.000	0.000	0.000
129	C	208	ARG	1	0.846	0.935	16.959	0.129	0.129	0.000	0.000	0.000	0.000
130	C	209	LEU	0	0.000	0.009	16.780	-0.021	-0.021	0.000	0.000	0.000	0.000
131	C	210	ASP	-1	-0.842	-0.899	12.677	-0.556	-0.556	0.000	0.000	0.000	0.000
132	C	211	ILE	0	-0.012	-0.025	13.823	0.032	0.032	0.000	0.000	0.000	0.000
133	C	212	LEU	0	0.004	0.002	13.735	0.044	0.044	0.000	0.000	0.000	0.000
134	C	213	THR	0	0.023	0.002	16.746	0.071	0.071	0.000	0.000	0.000	0.000
135	C	214	LEU	0	0.014	0.020	18.466	0.040	0.040	0.000	0.000	0.000	0.000
136	C	215	LEU	0	0.013	-0.004	18.474	0.034	0.034	0.000	0.000	0.000	0.000
137	C	216	THR	0	0.009	-0.011	20.397	0.019	0.019	0.000	0.000	0.000	0.000
138	C	217	PHE	0	-0.023	-0.019	21.529	0.018	0.018	0.000	0.000	0.000	0.000
139	C	218	VAL	0	-0.049	-0.013	24.067	0.021	0.021	0.000	0.000	0.000	0.000
140	C	219	CYS	0	-0.056	-0.022	25.354	0.012	0.012	0.000	0.000	0.000	0.000
141	C	220	GLN	0	0.006	-0.008	26.843	0.000	0.000	0.000	0.000	0.000	0.000
142	C	221	ARG	1	0.818	0.913	27.682	0.155	0.155	0.000	0.000	0.000	0.000
143	C	222	VAL	0	0.045	0.012	30.044	0.008	0.008	0.000	0.000	0.000	0.000
144	C	223	ALA	0	-0.012	0.007	31.580	0.008	0.008	0.000	0.000	0.000	0.000
145	C	224	VAL	0	-0.120	-0.056	32.698	0.006	0.006	0.000	0.000	0.000	0.000
146	C	225	ASP	-1	-0.997	-0.991	34.757	-0.091	-0.091	0.000	0.000	0.000	0.000
147	C	241	GLN	0	0.002	-0.011	33.791	-0.006	-0.006	0.000	0.000	0.000	0.000
148	C	242	ILE	0	0.011	0.011	28.933	0.001	0.001	0.000	0.000	0.000	0.000
149	C	243	PRO	0	-0.049	-0.025	26.551	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	244	CYS	0	-0.017	-0.015	26.077	-0.015	-0.015	0.000	0.000	0.000	0.000
151	C	245	ILE	0	0.029	0.007	19.621	0.004	0.004	0.000	0.000	0.000	0.000
152	C	246	THR	0	-0.007	-0.001	20.587	-0.025	-0.025	0.000	0.000	0.000	0.000
153	C	247	THR	0	0.004	-0.011	14.693	0.012	0.012	0.000	0.000	0.000	0.000
154	C	248	MET	0	0.015	0.012	13.975	0.005	0.005	0.000	0.000	0.000	0.000
155	C	249	LEU	0	-0.040	-0.011	10.654	-0.021	-0.021	0.000	0.000	0.000	0.000
156	C	250	THR	0	-0.029	-0.015	6.809	-0.128	-0.128	0.000	0.000	0.000	0.000
157	C	251	ARG	1	0.827	0.924	2.247	-0.908	0.060	0.863	-0.606	-1.225	-0.001
158	C	252	ILE	0	0.048	0.022	6.959	0.477	0.477	0.000	0.000	0.000	0.000
159	C	253	LEU	0	-0.003	-0.003	8.337	0.090	0.090	0.000	0.000	0.000	0.000
160	C	254	ARG	1	0.912	0.938	9.695	0.575	0.575	0.000	0.000	0.000	0.000
161	C	255	PHE	0	0.017	0.009	12.000	0.035	0.035	0.000	0.000	0.000	0.000
162	C	256	SER	0	0.037	0.022	11.098	0.023	0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:10:ALA)